4OW
Summary
| Name: | N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide |
| Formula: | C27 H34 Cl F N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 561.114 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(1-methylpiperidin-4-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN1CCC(CC1)c1ccc(Nc2nc(Nc3ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c3)c(C)cn2)cc1F |
| InChI | InChI | 1.03 | InChI=1S/C27H34ClFN6O2S/c1-17-16-30-26(32-19-6-8-21(23(29)14-19)18-10-12-35(5)13-11-18)33-25(17)31-20-7-9-22(28)24(15-20)34-38(36,37)27(2,3)4/h6-9,14-16,18,34H,10-13H2,1-5H3,(H2,30,31,32,33) |
| InChIKey | InChI | 1.03 | FPGNUYNSOYSDAN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F |
| SMILES | CACTVS | 3.385 | CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)C4CCN(CC4)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)C4CCN(CC4)C |
