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SummaryGeometryRelated PDB entries

A1A9P

Summary
Name:(2S)-2-amino-2-{1-[7-(4-bromophenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one
Formula:C25 H31 Br N6 O
Formal charge:0
Formula weight:511.457 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2S)-2-amino-2-{1-[7-(4-bromophenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one
OpenEye OEToolkits2.0.7(2~{S})-2-azanyl-2-[1-[7-(4-bromophenyl)-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-1-pyrrolidin-1-yl-ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52NC(C(=O)N1CCCC1)C1CCN(CC1)c1ncnc2c1c(C)c(C)n2c1ccc(Br)cc1
InChIInChI1.06InChI=1S/C25H31BrN6O/c1-16-17(2)32(20-7-5-19(26)6-8-20)24-21(16)23(28-15-29-24)30-13-9-18(10-14-30)22(27)25(33)31-11-3-4-12-31/h5-8,15,18,22H,3-4,9-14,27H2,1-2H3/t22-/m0/s1
InChIKeyInChI1.06TVTOXROCVZMGPW-QFIPXVFZSA-N
SMILES_CANONICALCACTVS3.385Cc1n(c2ccc(Br)cc2)c3ncnc(N4CCC(CC4)[C@H](N)C(=O)N5CCCC5)c3c1C
SMILESCACTVS3.385Cc1n(c2ccc(Br)cc2)c3ncnc(N4CCC(CC4)[CH](N)C(=O)N5CCCC5)c3c1C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(n(c2c1c(ncn2)N3CCC(CC3)[C@@H](C(=O)N4CCCC4)N)c5ccc(cc5)Br)C
SMILESOpenEye OEToolkits2.0.7Cc1c(n(c2c1c(ncn2)N3CCC(CC3)C(C(=O)N4CCCC4)N)c5ccc(cc5)Br)C

251174

PDB entries from 2026-03-25

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