4A9
Summary
| Name: | 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide |
| Formula: | C29 H29 F3 N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 626.653 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-1,3-thiazole-5-carboxamide |
| OpenEye OEToolkits | 1.9.2 | 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-N-[3-[[3-(trifluoromethyl)phenyl]carbonylamino]phenyl]-1,3-thiazole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cccc(c1)C(=O)Nc2cccc(c2)NC(=O)c3sc(nc3)Nc5nc(nc(N4CCN(CCO)CC4)c5)C |
| InChI | InChI | 1.03 | InChI=1S/C29H29F3N8O3S/c1-18-34-24(16-25(35-18)40-10-8-39(9-11-40)12-13-41)38-28-33-17-23(44-28)27(43)37-22-7-3-6-21(15-22)36-26(42)19-4-2-5-20(14-19)29(30,31)32/h2-7,14-17,41H,8-13H2,1H3,(H,36,42)(H,37,43)(H,33,34,35,38) |
| InChIKey | InChI | 1.03 | GWJVXYZDNRXACJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(Nc2sc(cn2)C(=O)Nc3cccc(NC(=O)c4cccc(c4)C(F)(F)F)c3)cc(n1)N5CCN(CCO)CC5 |
| SMILES | CACTVS | 3.385 | Cc1nc(Nc2sc(cn2)C(=O)Nc3cccc(NC(=O)c4cccc(c4)C(F)(F)F)c3)cc(n1)N5CCN(CCO)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1nc(cc(n1)N2CCN(CC2)CCO)Nc3ncc(s3)C(=O)Nc4cccc(c4)NC(=O)c5cccc(c5)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1nc(cc(n1)N2CCN(CC2)CCO)Nc3ncc(s3)C(=O)Nc4cccc(c4)NC(=O)c5cccc(c5)C(F)(F)F |
