A1BYK
Summary
| Name: | Alflutinib, bound form |
| Formula: | C28 H33 F3 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 570.609 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[(4P)-4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]propanamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-[2,2,2-tris(fluoranyl)ethoxy]pyridin-3-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN(C)CCN(C)c1nc(OCC(F)(F)F)c(cc1NC(=O)CC)Nc1nccc(n1)c1cn(C)c2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C28H33F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h7-12,15-16H,6,13-14,17H2,1-5H3,(H,33,40)(H,32,34,35) |
| InChIKey | InChI | 1.06 | GAOWQJSMJRWONJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OCC(F)(F)F)nc1N(C)CCN(C)C |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OCC(F)(F)F)nc1N(C)CCN(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)Nc1cc(c(nc1N(C)CCN(C)C)OCC(F)(F)F)Nc2nccc(n2)c3cn(c4c3cccc4)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)Nc1cc(c(nc1N(C)CCN(C)C)OCC(F)(F)F)Nc2nccc(n2)c3cn(c4c3cccc4)C |
