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LW3
LW3
Name:2-(5-bromanyl-6-chloranyl-1H-indazol-3-yl)ethanenitrile
Formula:C9 H5 Br Cl N3
SMILES:Clc1cc2[nH]nc(CC#N)c2cc1Br
InChi:InChI=1S/C9H5BrClN3/c10-6-3-5-8(1-2-12)13-14-9(5)4-7(6)11/h3-4H,1H2,(H,13,14)
Definition date:2022-07-14
Last modified:2022-10-07
Release date:2022-10-12
Identifier:2-(5-bromanyl-6-chloranyl-1~{H}-indazol-3-yl)ethanenitrile
9UH
9UH
Name:(2R,5R,7R,8S,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
Formula:C20 H24 N10 O13 P2
SMILES:Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2C1O)C3O)n1cnc2c1N=C(N)NC2=O
InChi:InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13+,18-,19-/m1/s1
Definition date:2021-10-27
Last modified:2022-10-07
Release date:2022-10-12
Identifier:(2R,5R,7R,8S,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
7R8
7R8
Name:6-oxidanylnaphthalene-2-carboximidamide
Formula:C11 H10 N2 O
SMILES:NC(=N)c1ccc2cc(O)ccc2c1
InChi:InChI=1S/C11H10N2O/c12-11(13)9-2-1-8-6-10(14)4-3-7(8)5-9/h1-6,14H,(H3,12,13)
Definition date:2021-10-14
Last modified:2022-10-07
Release date:2022-10-12
Identifier:6-oxidanylnaphthalene-2-carboximidamide
98L
98L
Name:3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
Formula:C19 H14 Cl N3 O S
SMILES:Oc1cccc(c1)CNc1nc(Cl)nc2scc(c12)c1ccccc1
InChi:InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-5-4-8-14(24)9-12)16-15(11-25-18(16)23-19)13-6-2-1-3-7-13/h1-9,11,24H,10H2,(H,21,22,23)
Definition date:2021-10-05
Last modified:2022-10-07
Release date:2022-10-12
Identifier:3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
EIK
EIK
Name:5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
Formula:C19 H20 N6
SMILES:Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)c4ccccc4
InChi:InChI=1S/C19H20N6/c1-13-11-20-14(2)19-22-17(23-25(13)19)9-10-18-21-16(12-24(18)3)15-7-5-4-6-8-15/h4-8,11-12H,9-10H2,1-3H3
Definition date:2022-01-06
Last modified:2022-10-07
Release date:2022-10-12
Identifier:5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
AQX
AQX
Name:N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
Formula:C19 H13 Br F N5 O2 S
SMILES:Brc1ccc(cc1)NC(=O)CSC1=Nc2c(cnn2c2ccc(F)cc2)C(=O)N1
InChi:InChI=1S/C19H13BrFN5O2S/c20-11-1-5-13(6-2-11)23-16(27)10-29-19-24-17-15(18(28)25-19)9-22-26(17)14-7-3-12(21)4-8-14/h1-9H,10H2,(H,23,27)(H,24,25,28)
Definition date:2021-11-09
Last modified:2022-10-07
Release date:2022-10-12
Identifier:N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
I00
I00
Name:~{N}-(oxan-4-yl)-5-(3-oxidanylidenepropyl)thiophene-3-carboxamide
Formula:C13 H17 N O3 S
SMILES:O=CCCc1scc(c1)C(=O)NC2CCOCC2
InChi:InChI=1S/C13H17NO3S/c15-5-1-2-12-8-10(9-18-12)13(16)14-11-3-6-17-7-4-11/h5,8-9,11H,1-4,6-7H2,(H,14,16)
Synonyms:TAK-418 derivertive
Definition date:2022-05-27
Last modified:2022-10-07
Release date:2022-10-12
Identifier:~{N}-(oxan-4-yl)-5-(3-oxidanylidenepropyl)thiophene-3-carboxamide
I9Z
I9Z
Name:5-methyl-4-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-phenyl-1,3-oxazole
Formula:C22 H21 N3 O
SMILES:Cn1cc(nc1CCc1nc(oc1C)c1ccccc1)c1ccccc1
InChi:InChI=1S/C22H21N3O/c1-16-19(24-22(26-16)18-11-7-4-8-12-18)13-14-21-23-20(15-25(21)2)17-9-5-3-6-10-17/h3-12,15H,13-14H2,1-2H3
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:5-methyl-4-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-phenyl-1,3-oxazole
IAI
IAI
Name:1-methyl-N~4~-[(1,3-oxazol-4-yl)methyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide
Formula:C22 H18 N8 O3
SMILES:O=C(NCc1cocn1)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1
InChi:InChI=1S/C22H18N8O3/c1-29-19(16(10-25-29)20(31)23-9-15-12-33-13-24-15)21(32)27-18-7-8-30-11-17(26-22(30)28-18)14-5-3-2-4-6-14/h2-8,10-13H,9H2,1H3,(H,23,31)(H,26,27,28,32)
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:1-methyl-N~4~-[(1,3-oxazol-4-yl)methyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide
IAL
IAL
Name:N~4~,N~4~,1-trimethyl-N~5~-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-4,5-dicarboxamide
Formula:C21 H20 N6 O2
SMILES:O=C(c1cnn(C)c1C(=O)Nc1ccc2[NH]c(nc2c1)c1ccccc1)N(C)C
InChi:InChI=1S/C21H20N6O2/c1-26(2)21(29)15-12-22-27(3)18(15)20(28)23-14-9-10-16-17(11-14)25-19(24-16)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,23,28)(H,24,25)
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:N~4~,N~4~,1-trimethyl-N~5~-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-4,5-dicarboxamide
IAY
IAY
Name:4-(6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyridin-2-yl)morpholine
Formula:C21 H26 N4 O
SMILES:CN1CC(N=C1CCc1nc(ccc1)N1CCOCC1)c1ccccc1
InChi:InChI=1S/C21H26N4O/c1-24-16-19(17-6-3-2-4-7-17)23-20(24)11-10-18-8-5-9-21(22-18)25-12-14-26-15-13-25/h2-9,19H,10-16H2,1H3/t19-/m1/s1
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:4-(6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyridin-2-yl)morpholine
IB4
IB4
Name:6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Formula:C22 H26 N8 O3
SMILES:COCCn1ncc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2)c1C(=O)N(C)C
InChi:InChI=1S/C22H26N8O3/c1-29(2)22(32)20-18(12-25-30(20)8-9-33-3)28-21(31)19-17(26-15-10-23-13-24-11-15)7-6-16(27-19)14-4-5-14/h6-7,10-14,26H,4-5,8-9H2,1-3H3,(H,28,31)
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
IB7
IB7
Name:6-cyclopropyl-N-(3-{[(2S)-2,3-dihydroxypropyl](methyl)carbamoyl}-1-methyl-1H-pyrazol-4-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Formula:C22 H26 N8 O4
SMILES:O=C(c1nn(C)cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)N(C)CC(O)CO
InChi:InChI=1S/C22H26N8O4/c1-29(9-15(32)11-31)22(34)20-18(10-30(2)28-20)27-21(33)19-17(25-14-7-23-12-24-8-14)6-5-16(26-19)13-3-4-13/h5-8,10,12-13,15,25,31-32H,3-4,9,11H2,1-2H3,(H,27,33)/t15-/m0/s1
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:6-cyclopropyl-N-(3-{[(2S)-2,3-dihydroxypropyl](methyl)carbamoyl}-1-methyl-1H-pyrazol-4-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
IBJ
IBJ
Name:6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Formula:C23 H22 N8 O2
SMILES:OCCn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)c1ccccn1
InChi:InChI=1S/C23H22N8O2/c32-10-9-31-21(11-20(30-31)18-3-1-2-8-26-18)29-23(33)22-19(27-16-12-24-14-25-13-16)7-6-17(28-22)15-4-5-15/h1-3,6-8,11-15,27,32H,4-5,9-10H2,(H,29,33)
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
IBV
IBV
Name:6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-methyl-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Formula:C20 H22 N8 O2
SMILES:O=C(c1nn(C)cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)N(C)C
InChi:InChI=1S/C20H22N8O2/c1-27(2)20(30)18-16(10-28(3)26-18)25-19(29)17-15(23-13-8-21-11-22-9-13)7-6-14(24-17)12-4-5-12/h6-12,23H,4-5H2,1-3H3,(H,25,29)
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-methyl-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
IBY
IBY
Name:2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoline
Formula:C21 H19 N3
SMILES:Cn1cc(nc1CCc1ccc2ccccc2n1)c1ccccc1
InChi:InChI=1S/C21H19N3/c1-24-15-20(16-7-3-2-4-8-16)23-21(24)14-13-18-12-11-17-9-5-6-10-19(17)22-18/h2-12,15H,13-14H2,1H3
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoline
ICK
ICK
Name:2-chloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
Formula:C18 H12 Cl N5 O
SMILES:Clc1nccc(c1)C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
InChi:InChI=1S/C18H12ClN5O/c19-15-10-13(6-8-20-15)18(25)21-14-7-9-24-16(11-14)22-17(23-24)12-4-2-1-3-5-12/h1-11H,(H,21,25)
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:2-chloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
ICQ
ICQ
Name:2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide
Formula:C26 H24 N6 O2
SMILES:CC(C)NC(=O)COc1cccc(c1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2
InChi:InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
Definition date:2022-03-10
Last modified:2022-10-07
Release date:2022-10-12
Identifier:2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide
ICW
ICW
Name:(8S)-5-cyclopropyl-7-methyl-2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine
Formula:C21 H22 N6
SMILES:Cn1cc(nc1CCc1nc2nc(cc(C)n2n1)C1CC1)c1ccccc1
InChi:InChI=1S/C21H22N6/c1-14-12-17(16-8-9-16)23-21-24-19(25-27(14)21)10-11-20-22-18(13-26(20)2)15-6-4-3-5-7-15/h3-7,12-13,16H,8-11H2,1-2H3
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:(8S)-5-cyclopropyl-7-methyl-2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine
ID9
ID9
Name:(4R)-2,3-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine
Formula:C19 H19 N5 O
SMILES:Cn1cc(nc1COc1ccc2nc(C)c(C)n2n1)c1ccccc1
InChi:InChI=1S/C19H19N5O/c1-13-14(2)24-17(20-13)9-10-19(22-24)25-12-18-21-16(11-23(18)3)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:(4R)-2,3-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine
IE1
IE1
Name:4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide
Formula:C20 H25 N7 O2
SMILES:O=C(NCCc1nc(nn1C)c1ccccc1)C1=C(CNN1C)C(=O)N1CCC1
InChi:InChI=1S/C20H25N7O2/c1-25-16(23-18(24-25)14-7-4-3-5-8-14)9-10-21-19(28)17-15(13-22-26(17)2)20(29)27-11-6-12-27/h3-5,7-8,22H,6,9-13H2,1-2H3,(H,21,28)
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide
IE7
IE7
Name:4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
Formula:C21 H19 N7 O2
SMILES:O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
InChi:InChI=1S/C21H19N7O2/c1-26-18(16(13-22-26)21(30)27-9-5-10-27)20(29)23-15-8-11-28-17(12-15)24-19(25-28)14-6-3-2-4-7-14/h2-4,6-8,11-13H,5,9-10H2,1H3,(H,23,29)
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
IEB
IEB
Name:2,9-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-9H-purine
Formula:C18 H18 N6 O
SMILES:Cn1cc(nc1COc1nc(C)nc2c1ncn2C)c1ccccc1
InChi:InChI=1S/C18H18N6O/c1-12-20-17-16(19-11-24(17)3)18(21-12)25-10-15-22-14(9-23(15)2)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:2,9-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-9H-purine
IEH
IEH
Name:6-cyclopropyl-N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
Formula:C18 H19 N9 O2
SMILES:O=C(Nc1cnn(C)c1C(=O)NC)c1nc(cnc1Nc1cncnc1)C1CC1
InChi:InChI=1S/C18H19N9O2/c1-19-18(29)15-13(8-23-27(15)2)26-17(28)14-16(24-11-5-20-9-21-6-11)22-7-12(25-14)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,19,29)(H,22,24)(H,26,28)
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:6-cyclopropyl-N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
IEN
IEN
Name:6-cyclopropyl-N-[1-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
Formula:C21 H18 N8 O
SMILES:O=C(Nc1ccnn1c1ncccc1)c1nc(ccc1Nc1cncnc1)C1CC1
InChi:InChI=1S/C21H18N8O/c30-21(28-19-8-10-25-29(19)18-3-1-2-9-24-18)20-17(26-15-11-22-13-23-12-15)7-6-16(27-20)14-4-5-14/h1-3,6-14,26H,4-5H2,(H,28,30)
Definition date:2022-01-25
Last modified:2022-10-07
Release date:2022-10-12
Identifier:6-cyclopropyl-N-[1-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

223532

PDB entries from 2024-08-07

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