A1L57
Summary
| Name: | ~{N}-[(~{E},2~{S})-4-cyclopropyl-1-[(6-ethoxypyridin-3-yl)amino]-1-oxidanylidene-but-3-en-2-yl]-4-(pyridin-4-ylamino)benzamide |
| Formula: | C26 H27 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 457.524 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(~{E},2~{S})-4-cyclopropyl-1-[(6-ethoxypyridin-3-yl)amino]-1-oxidanylidene-but-3-en-2-yl]-4-(pyridin-4-ylamino)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H27N5O3/c1-2-34-24-12-10-22(17-28-24)30-26(33)23(11-5-18-3-4-18)31-25(32)19-6-8-20(9-7-19)29-21-13-15-27-16-14-21/h5-18,23H,2-4H2,1H3,(H,27,29)(H,30,33)(H,31,32)/b11-5+/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | XICBBLMNLVMJEC-ZIGLLSCRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(Nc3ccncc3)cc2)/C=C/C4CC4)cn1 |
| SMILES | CACTVS | 3.385 | CCOc1ccc(NC(=O)[CH](NC(=O)c2ccc(Nc3ccncc3)cc2)C=CC4CC4)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOc1ccc(cn1)NC(=O)[C@H](/C=C/C2CC2)NC(=O)c3ccc(cc3)Nc4ccncc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOc1ccc(cn1)NC(=O)C(C=CC2CC2)NC(=O)c3ccc(cc3)Nc4ccncc4 |
