XZS
Summary
| Name: | N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide |
| Formula: | C27 H33 F3 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 562.65 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[5-[[2-[[3,5-bis(fluoranyl)-4-(1-methylpiperidin-4-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]-2-fluoranyl-phenyl]-2-methyl-propane-2-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c(cc(c(C1CCN(CC1)C)c2F)F)Nc3nc(c(C)cn3)Nc4ccc(F)c(NS(C(C)(C)C)(=O)=O)c4 |
| InChI | InChI | 1.03 | InChI=1S/C27H33F3N6O2S/c1-16-15-31-26(33-19-12-21(29)24(22(30)13-19)17-8-10-36(5)11-9-17)34-25(16)32-18-6-7-20(28)23(14-18)35-39(37,38)27(2,3)4/h6-7,12-15,17,35H,8-11H2,1-5H3,(H2,31,32,33,34) |
| InChIKey | InChI | 1.03 | YJTYYXRVQGLUFN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC(CC1)c2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F |
| SMILES | CACTVS | 3.385 | CN1CCC(CC1)c2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)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)F)Nc3cc(c(c(c3)F)C4CCN(CC4)C)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)F)Nc3cc(c(c(c3)F)C4CCN(CC4)C)F |
