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9NH

Summary
Name:N-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbonyl)-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide
Formula:C31 H29 F4 N7 O3
Formal charge:0
Formula weight:623.601 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-(5-{[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide
OpenEye OEToolkits1.5.0N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)(F)c1cccc(c1F)NC(=O)c2cc(c(cc2)C)NC(=O)c3c(OC)nc(nc3)Nc4ccc(cc4)N5CCNCC5
SMILES_CANONICALCACTVS3.341COc1nc(Nc2ccc(cc2)N3CCNCC3)ncc1C(=O)Nc4cc(ccc4C)C(=O)Nc5cccc(c5F)C(F)(F)F
SMILESCACTVS3.341COc1nc(Nc2ccc(cc2)N3CCNCC3)ncc1C(=O)Nc4cc(ccc4C)C(=O)Nc5cccc(c5F)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc(cc1NC(=O)c2cnc(nc2OC)Nc3ccc(cc3)N4CCNCC4)C(=O)Nc5cccc(c5F)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1NC(=O)c2cnc(nc2OC)Nc3ccc(cc3)N4CCNCC4)C(=O)Nc5cccc(c5F)C(F)(F)F
InChIInChI1.03InChI=1S/C31H29F4N7O3/c1-18-6-7-19(27(43)39-24-5-3-4-23(26(24)32)31(33,34)35)16-25(18)40-28(44)22-17-37-30(41-29(22)45-2)38-20-8-10-21(11-9-20)42-14-12-36-13-15-42/h3-11,16-17,36H,12-15H2,1-2H3,(H,39,43)(H,40,44)(H,37,38,41)
InChIKeyInChI1.03RZSXAGWVTKQZAS-UHFFFAOYSA-N

227111

数据于2024-11-06公开中

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