A1ILK
Summary
| Name: | (~{N}~{E})-2-(1,3-dimethylpyrazol-4-yl)-~{N}-[3-[(3~{R})-1-propanoylazepan-3-yl]-1~{H}-benzimidazol-2-ylidene]pyridine-4-carboxamide |
| Formula: | C27 H31 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 485.581 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{N}~{E})-2-(1,3-dimethylpyrazol-4-yl)-~{N}-[3-[(3~{R})-1-propanoylazepan-3-yl]-1~{H}-benzimidazol-2-ylidene]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H31N7O2/c1-4-25(35)33-14-8-7-9-20(16-33)34-24-11-6-5-10-22(24)29-27(34)30-26(36)19-12-13-28-23(15-19)21-17-32(3)31-18(21)2/h5-6,10-13,15,17,20H,4,7-9,14,16H2,1-3H3,(H,29,30,36) |
| InChIKey | InChI | 1.06 | MLDFTEWTPGQJOW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCCC[C@H](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cn(C)nc5C |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CCCC[CH](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cn(C)nc5C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCCC[C@H](C1)N\2c3ccccc3N/C2=N\C(=O)c4ccnc(c4)c5cn(nc5C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCCCC(C1)N2c3ccccc3NC2=NC(=O)c4ccnc(c4)c5cn(nc5C)C |
