A1JQO
Summary
| Name: | ~{N}-[4-[[6-(5-chloranyl-2-fluoranyl-phenyl)-3-(2-hydroxyethylsulfanyl)pyridazin-4-yl]amino]pyridin-2-yl]-3-(4-methylpiperazin-1-yl)propanamide |
| Formula: | C25 H29 Cl F N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 546.06 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[[6-(5-chloranyl-2-fluoranyl-phenyl)-3-(2-hydroxyethylsulfanyl)pyridazin-4-yl]amino]pyridin-2-yl]-3-(4-methylpiperazin-1-yl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H29ClFN7O2S/c1-33-8-10-34(11-9-33)7-5-24(36)30-23-15-18(4-6-28-23)29-22-16-21(31-32-25(22)37-13-12-35)19-14-17(26)2-3-20(19)27/h2-4,6,14-16,35H,5,7-13H2,1H3,(H2,28,29,30,31,36) |
| InChIKey | InChI | 1.06 | QBINWIRGDHHIBY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)CCC(=O)Nc2cc(Nc3cc(nnc3SCCO)c4cc(Cl)ccc4F)ccn2 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)CCC(=O)Nc2cc(Nc3cc(nnc3SCCO)c4cc(Cl)ccc4F)ccn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)CCC(=O)Nc2cc(ccn2)Nc3cc(nnc3SCCO)c4cc(ccc4F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)CCC(=O)Nc2cc(ccn2)Nc3cc(nnc3SCCO)c4cc(ccc4F)Cl |
