5XH
Summary
| Name: | ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide |
| Formula: | C27 H34 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 474.598 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H34N6O2/c1-19-9-7-11-23-25(19)33(27(29-23)30-26(35)21-13-14-28-20(2)17-21)22-10-5-6-16-32(18-22)24(34)12-8-15-31(3)4/h7-9,11-14,17,22H,5-6,10,15-16,18H2,1-4H3,(H,29,30,35)/b12-8+/t22-/m1/s1 |
| InChIKey | InChI | 1.03 | SKLAQDNYYXAFGK-QWDXWUACSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C/C=C/C(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24 |
| SMILES | CACTVS | 3.385 | CN(C)CC=CC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1cccc2c1n(c(n2)NC(=O)c3ccnc(c3)C)[C@@H]4CCCCN(C4)C(=O)C=CCN(C)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1cccc2c1n(c(n2)NC(=O)c3ccnc(c3)C)C4CCCCN(C4)C(=O)C=CCN(C)C |
