A1BYL
Summary
| Name: | Almonertinib, bound form |
| Formula: | C30 H37 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 527.66 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-(5-{[(4P)-4-(1-cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl]amino}-2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxyphenyl)propanamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-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(c2ccccc21)C1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C30H37N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h7-10,13-14,17-20H,6,11-12,15-16H2,1-5H3,(H,32,38)(H,31,33,34) |
| InChIKey | InChI | 1.06 | FBRYXFGDUYYXEG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C4CC4)c5ccccc35)c(OC)cc1N(C)CCN(C)C |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C4CC4)c5ccccc35)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)C5CC5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3cn(c4c3cccc4)C5CC5 |
