P9K
Summary
| Name: | N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide |
| Formula: | C22 H19 F3 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 504.485 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-methyl-~{N}-[2-[(~{E})-[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]phenyl]methanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H19F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,11-12H,10H2,1-2H3,(H,29,32)(H,27,28,30)/b26-11+ |
| InChIKey | InChI | 1.03 | MONLGZGTNBTOCO-KBKYJPHKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(c1ccccc1C=Nc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | CN(c1ccccc1C=Nc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(c1ccccc1/C=N/c2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1ccccc1C=Nc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C |
