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SummaryGeometryRelated PDB entries

T95

Summary
Name:N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide
Formula:C33 H38 N6 O4
Formal charge:0
Formula weight:582.693 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide
OpenEye OEToolkits1.5.0N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]amino]pyrimidine-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc1c(cccc1C)C)c3c(Oc2ccccc2OCC)nc(nc3)Nc5ccc(N4CCN(CCO)CC4)cc5
SMILES_CANONICALCACTVS3.341CCOc1ccccc1Oc2nc(Nc3ccc(cc3)N4CCN(CCO)CC4)ncc2C(=O)Nc5c(C)cccc5C
SMILESCACTVS3.341CCOc1ccccc1Oc2nc(Nc3ccc(cc3)N4CCN(CCO)CC4)ncc2C(=O)Nc5c(C)cccc5C
SMILES_CANONICALOpenEye OEToolkits1.5.0CCOc1ccccc1Oc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)CCO)C(=O)Nc5c(cccc5C)C
SMILESOpenEye OEToolkits1.5.0CCOc1ccccc1Oc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)CCO)C(=O)Nc5c(cccc5C)C
InChIInChI1.03InChI=1S/C33H38N6O4/c1-4-42-28-10-5-6-11-29(28)43-32-27(31(41)36-30-23(2)8-7-9-24(30)3)22-34-33(37-32)35-25-12-14-26(15-13-25)39-18-16-38(17-19-39)20-21-40/h5-15,22,40H,4,16-21H2,1-3H3,(H,36,41)(H,34,35,37)
InChIKeyInChI1.03QFKVGNGFBPPYQL-UHFFFAOYSA-N

222926

數據於2024-07-24公開中

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