A1L58
Summary
| Name: | ~{N}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide |
| Formula: | C29 H36 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 516.635 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H36N6O3/c1-3-4-8-26(34-28(36)21-6-5-7-23(19-21)32-22-11-15-30-16-12-22)29(37)33-24-9-10-27(31-20-24)38-25-13-17-35(2)18-14-25/h5-7,9-12,15-16,19-20,25-26H,3-4,8,13-14,17-18H2,1-2H3,(H,30,32)(H,33,37)(H,34,36)/t26-/m0/s1 |
| InChIKey | InChI | 1.06 | AGGUHEVKATZJAQ-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@H](NC(=O)c1cccc(Nc2ccncc2)c1)C(=O)Nc3ccc(OC4CCN(C)CC4)nc3 |
| SMILES | CACTVS | 3.385 | CCCC[CH](NC(=O)c1cccc(Nc2ccncc2)c1)C(=O)Nc3ccc(OC4CCN(C)CC4)nc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@@H](C(=O)Nc1ccc(nc1)OC2CCN(CC2)C)NC(=O)c3cccc(c3)Nc4ccncc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC(C(=O)Nc1ccc(nc1)OC2CCN(CC2)C)NC(=O)c3cccc(c3)Nc4ccncc4 |
