XKU
Summary
| Name: | 1-{(4M)-4-[2-{[1-(cyclopropanesulfonyl)piperidin-4-yl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-2-methylpropan-2-ol |
| Formula: | C20 H27 F3 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 488.527 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{(4M)-4-[2-{[1-(cyclopropanesulfonyl)piperidin-4-yl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-2-methylpropan-2-ol |
| OpenEye OEToolkits | 2.0.7 | 1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methyl-propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(C1CC1)N1CCC(Nc2nc(c3cn(CC(C)(C)O)nc3)c(cn2)C(F)(F)F)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C20H27F3N6O3S/c1-19(2,30)12-28-11-13(9-25-28)17-16(20(21,22)23)10-24-18(27-17)26-14-5-7-29(8-6-14)33(31,32)15-3-4-15/h9-11,14-15,30H,3-8,12H2,1-2H3,(H,24,26,27) |
| InChIKey | InChI | 1.06 | HTBKVAJZYRVZSW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)Cn1cc(cn1)c2nc(NC3CCN(CC3)[S](=O)(=O)C4CC4)ncc2C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(C)(O)Cn1cc(cn1)c2nc(NC3CCN(CC3)[S](=O)(=O)C4CC4)ncc2C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(Cn1cc(cn1)c2c(cnc(n2)NC3CCN(CC3)S(=O)(=O)C4CC4)C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(Cn1cc(cn1)c2c(cnc(n2)NC3CCN(CC3)S(=O)(=O)C4CC4)C(F)(F)F)O |
