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KJB

Summary
Name:3,3,3-tris(fluoranyl)-1-[4-[(1~{R})-1-[2-[[(2~{S})-5-(5-propan-2-yloxypyrimidin-4-yl)-2,3-dihydro-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]propan-1-one
Formula:C28 H33 F3 N8 O2
Formal charge:0
Formula weight:570.609 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013,3,3-trifluoro-1-{4-[(1R)-1-(2-{[(2S,5M)-5-{5-[(propan-2-yl)oxy]pyrimidin-4-yl}-2,3-dihydro-1H-benzimidazol-2-yl]amino}pyridin-4-yl)ethyl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits2.0.73,3,3-tris(fluoranyl)-1-[4-[(1~{R})-1-[2-[[(2~{S})-5-(5-propan-2-yloxypyrimidin-4-yl)-2,3-dihydro-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]propan-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(c1ccnc(NC2Nc3ccc(cc3N2)c2ncncc2OC(C)C)c1)N1CCN(CC1)C(=O)CC(F)(F)F
InChIInChI1.06InChI=1S/C28H33F3N8O2/c1-17(2)41-23-15-32-16-34-26(23)20-4-5-21-22(12-20)36-27(35-21)37-24-13-19(6-7-33-24)18(3)38-8-10-39(11-9-38)25(40)14-28(29,30)31/h4-7,12-13,15-18,27,35-36H,8-11,14H2,1-3H3,(H,33,37)/t18-,27+/m1/s1
InChIKeyInChI1.06PETZDHZEDSUUQC-CLYVBNDRSA-N
SMILES_CANONICALCACTVS3.385CC(C)Oc1cncnc1c2ccc3N[C@H](Nc4cc(ccn4)[C@@H](C)N5CCN(CC5)C(=O)CC(F)(F)F)Nc3c2
SMILESCACTVS3.385CC(C)Oc1cncnc1c2ccc3N[CH](Nc4cc(ccn4)[CH](C)N5CCN(CC5)C(=O)CC(F)(F)F)Nc3c2
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H](c1ccnc(c1)N[C@H]2Nc3ccc(cc3N2)c4c(cncn4)OC(C)C)N5CCN(CC5)C(=O)CC(F)(F)F
SMILESOpenEye OEToolkits2.0.7CC(C)Oc1cncnc1c2ccc3c(c2)NC(N3)Nc4cc(ccn4)C(C)N5CCN(CC5)C(=O)CC(F)(F)F

225158

PDB entries from 2024-09-18

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