A1BYN
Summary
| Name: | Befotertinib, bound form |
| Formula: | C29 H34 F3 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 569.621 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-({(4P)-4-[1-(2,2,2-trifluoroethyl)-1H-indol-3-yl]pyrimidin-2-yl}amino)phenyl]propanamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-[1-[2,2,2-tris(fluoranyl)ethyl]indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN(C)CCN(C)c1cc(OC)c(cc1NC(=O)CC)Nc1nccc(n1)c1cn(CC(F)(F)F)c2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C29H34F3N7O2/c1-6-27(40)34-22-15-23(26(41-5)16-25(22)38(4)14-13-37(2)3)36-28-33-12-11-21(35-28)20-17-39(18-29(30,31)32)24-10-8-7-9-19(20)24/h7-12,15-17H,6,13-14,18H2,1-5H3,(H,34,40)(H,33,35,36) |
| InChIKey | InChI | 1.06 | IGKYGCHLPDPQHJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(CC(F)(F)F)c4ccccc34)c(OC)cc1N(C)CCN(C)C |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(CC(F)(F)F)c4ccccc34)c(OC)cc1N(C)CCN(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3cn(c4c3cccc4)CC(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3cn(c4c3cccc4)CC(F)(F)F |
