6Q4
Summary
| Name: | N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide |
| Formula: | C28 H38 F3 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 561.642 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide |
| OpenEye OEToolkits | 2.0.4 | ~{N}-methyl-~{N}-(1-methylpiperidin-4-yl)-4-[[4-[[(1~{R},2~{S})-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(c(C(F)(F)F)cnc(n1)Nc2ccc(cc2)C(N(C)C3CCN(CC3)C)=O)NC4CCCC4C(=O)NC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C28H38F3N7O2/c1-17(2)33-25(39)21-6-5-7-23(21)35-24-22(28(29,30)31)16-32-27(36-24)34-19-10-8-18(9-11-19)26(40)38(4)20-12-14-37(3)15-13-20/h8-11,16-17,20-21,23H,5-7,12-15H2,1-4H3,(H,33,39)(H2,32,34,35,36)/t21-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | JYFHHSWWLYUOIG-JTHBVZDNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)NC(=O)[C@H]1CCC[C@H]1Nc2nc(Nc3ccc(cc3)C(=O)N(C)C4CCN(C)CC4)ncc2C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(C)NC(=O)[CH]1CCC[CH]1Nc2nc(Nc3ccc(cc3)C(=O)N(C)C4CCN(C)CC4)ncc2C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)NC(=O)[C@H]1CCC[C@H]1Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)N(C)C4CCN(CC4)C)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)NC(=O)C1CCCC1Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)N(C)C4CCN(CC4)C)C(F)(F)F |
