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SummaryGeometryRelated PDB entries

BJG

Summary
Name:2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
Formula:C28 H30 Cl N7 O
Formal charge:0
Formula weight:516.037 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
OpenEye OEToolkits1.7.62-(5-chloranyl-2-methyl-phenyl)-1-methyl-5-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]pyrrole-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc(c(cc1)C)c2c(C(=O)N)cc(n2C)c3nc(ncc3)Nc4ccc(cc4)N5CCN(C)CC5
InChIInChI1.03InChI=1S/C28H30ClN7O/c1-18-4-5-19(29)16-22(18)26-23(27(30)37)17-25(35(26)3)24-10-11-31-28(33-24)32-20-6-8-21(9-7-20)36-14-12-34(2)13-15-36/h4-11,16-17H,12-15H2,1-3H3,(H2,30,37)(H,31,32,33)
InChIKeyInChI1.03GTPKZTQLTICGMS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cc(C(N)=O)c(n4C)c5cc(Cl)ccc5C)cc2
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cc(C(N)=O)c(n4C)c5cc(Cl)ccc5C)cc2
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1ccc(cc1c2c(cc(n2C)c3ccnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N)Cl
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1c2c(cc(n2C)c3ccnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N)Cl

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數據於2024-07-24公開中

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