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SummaryGeometryRelated PDB entries

A1C86

Summary
Name:2-({5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl}amino)benzamide
Formula:C24 H28 Cl N7 O2
Formal charge:0
Formula weight:481.978 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.522-({5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl}amino)benzamide
OpenEye OEToolkits3.1.0.02-[[5-chloranyl-2-[[4-(4-ethylpiperazin-1-yl)-2-methoxy-phenyl]amino]pyrimidin-4-yl]amino]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CCN1CCN(CC1)c1ccc(Nc2nc(Nc3ccccc3C(N)=O)c(Cl)cn2)c(OC)c1
InChIInChI1.06InChI=1S/C24H28ClN7O2/c1-3-31-10-12-32(13-11-31)16-8-9-20(21(14-16)34-2)29-24-27-15-18(25)23(30-24)28-19-7-5-4-6-17(19)22(26)33/h4-9,14-15H,3,10-13H2,1-2H3,(H2,26,33)(H2,27,28,29,30)
InChIKeyInChI1.06OLLSHXMGWMWUKM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(N)=O)n3)c(OC)c2
SMILESCACTVS3.385CCN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(N)=O)n3)c(OC)c2
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CCN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Nc4ccccc4C(=O)N)Cl
SMILESOpenEye OEToolkits3.1.0.0CCN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Nc4ccccc4C(=O)N)Cl

251801

PDB entries from 2026-04-08

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