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SummaryGeometryRelated PDB entries

GS3

Summary
Name:2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
Formula:C27 H31 F N8 O2
Formal charge:0
Formula weight:518.586 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
OpenEye OEToolkits1.5.02-fluoro-6-[[2-[[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]amino]-7H-pyrrolo[3,2-e]pyrimidin-4-yl]amino]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc1cccc(c1C(=O)N)Nc3nc(nc2nccc23)Nc5ccc(N4CCN(C(C)C)CC4)cc5OC
SMILES_CANONICALCACTVS3.341COc1cc(ccc1Nc2nc3[nH]ccc3c(Nc4cccc(F)c4C(N)=O)n2)N5CCN(CC5)C(C)C
SMILESCACTVS3.341COc1cc(ccc1Nc2nc3[nH]ccc3c(Nc4cccc(F)c4C(N)=O)n2)N5CCN(CC5)C(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)N1CCN(CC1)c2ccc(c(c2)OC)Nc3nc4c(cc[nH]4)c(n3)Nc5cccc(c5C(=O)N)F
SMILESOpenEye OEToolkits1.5.0CC(C)N1CCN(CC1)c2ccc(c(c2)OC)Nc3nc4c(cc[nH]4)c(n3)Nc5cccc(c5C(=O)N)F
InChIInChI1.03InChI=1S/C27H31FN8O2/c1-16(2)35-11-13-36(14-12-35)17-7-8-20(22(15-17)38-3)32-27-33-25-18(9-10-30-25)26(34-27)31-21-6-4-5-19(28)23(21)24(29)37/h4-10,15-16H,11-14H2,1-3H3,(H2,29,37)(H3,30,31,32,33,34)
InChIKeyInChI1.03HXZDICYKFAOZLE-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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