R28
Summary
| Name: | propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate |
| Synonyms: | Mobocertinib, bound form |
| Formula: | C32 H41 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 587.712 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H41N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h10-13,16-20H,9,14-15H2,1-8H3,(H,34,40)(H,33,35,36) |
| InChIKey | InChI | 1.06 | CINKQTDSFCVDKO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)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)Nc2ncc(c(n2)c3cn(c4c3cccc4)C)C(=O)OC(C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2ncc(c(n2)c3cn(c4c3cccc4)C)C(=O)OC(C)C |
