EVR
Summary
| Name: | 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-N-ethyl-benzenesulfonamide |
| Formula: | C39 H52 N8 O5 S |
| Formal charge: | 0 |
| Formula weight: | 744.946 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-ethyl-benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C39H52N8O5S/c1-6-41-53(48,49)37-10-8-7-9-34(37)43-38-29(12-11-28-23-32(50-3)26-33(24-28)51-4)27-40-39(44-38)42-30-13-14-35(36(25-30)52-5)47-17-15-31(16-18-47)46-21-19-45(2)20-22-46/h7-10,13-14,23-27,31,41H,6,11-12,15-22H2,1-5H3,(H2,40,42,43,44) |
| InChIKey | InChI | 1.03 | WIMNUEGOKSDWHG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN[S](=O)(=O)c1ccccc1Nc2nc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)ncc2CCc6cc(OC)cc(OC)c6 |
| SMILES | CACTVS | 3.385 | CCN[S](=O)(=O)c1ccccc1Nc2nc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)ncc2CCc6cc(OC)cc(OC)c6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNS(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(c(c3)OC)N4CCC(CC4)N5CCN(CC5)C)CCc6cc(cc(c6)OC)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNS(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(c(c3)OC)N4CCC(CC4)N5CCN(CC5)C)CCc6cc(cc(c6)OC)OC |
