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
Program | Version | Name |
ACDLabs | 10.04 | N-(5-{[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide |
OpenEye OEToolkits | 1.5.0 | N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | FC(F)(F)c1cccc(c1F)NC(=O)c2cc(c(cc2)C)NC(=O)c3c(OC)nc(nc3)Nc4ccc(cc4)N5CCNCC5 |
SMILES_CANONICAL | CACTVS | 3.341 | COc1nc(Nc2ccc(cc2)N3CCNCC3)ncc1C(=O)Nc4cc(ccc4C)C(=O)Nc5cccc(c5F)C(F)(F)F |
SMILES | CACTVS | 3.341 | COc1nc(Nc2ccc(cc2)N3CCNCC3)ncc1C(=O)Nc4cc(ccc4C)C(=O)Nc5cccc(c5F)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1NC(=O)c2cnc(nc2OC)Nc3ccc(cc3)N4CCNCC4)C(=O)Nc5cccc(c5F)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1NC(=O)c2cnc(nc2OC)Nc3ccc(cc3)N4CCNCC4)C(=O)Nc5cccc(c5F)C(F)(F)F |
InChI | InChI | 1.03 | InChI=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) |
InChIKey | InChI | 1.03 | RZSXAGWVTKQZAS-UHFFFAOYSA-N |