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SummaryGeometryRelated PDB entries

99J

Summary
Name:6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
Synonyms:RAC-IV-016
Formula:C26 H27 F3 N8 O2
Formal charge:0
Formula weight:540.54 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
OpenEye OEToolkits2.0.66-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-2-prop-2-enyl-1-[6-[(1~{S})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c5c(Nc2ncc1C(=O)N(C\C=C)N(c1n2)c3nc(ccc3)C(O)C(F)(F)F)ccc(N4CCN(C)CC4)c5
InChIInChI1.03InChI=1S/C26H27F3N8O2/c1-3-11-36-24(39)19-16-30-25(31-17-7-9-18(10-8-17)35-14-12-34(2)13-15-35)33-23(19)37(36)21-6-4-5-20(32-21)22(38)26(27,28)29/h3-10,16,22,38H,1,11-15H2,2H3,(H,30,31,33)/t22-/m0/s1
InChIKeyInChI1.03DQUHCAHRQQRKGR-QFIPXVFZSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)[C@H](O)C(F)(F)F)c4n3)cc2
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)[CH](O)C(F)(F)F)c4n3)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.6CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)N(N(C4=O)CC=C)c5cccc(n5)[C@@H](C(F)(F)F)O
SMILESOpenEye OEToolkits2.0.6CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)N(N(C4=O)CC=C)c5cccc(n5)C(C(F)(F)F)O

225158

PDB entries from 2024-09-18

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