JCA
Summary
| Name: | N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
| Formula: | C27 H30 N8 O S |
| Formal charge: | 0 |
| Formula weight: | 514.645 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H30N8OS/c1-18-3-8-21(15-22(18)31-27-32-23(17-37-27)25-29-10-9-24(28)33-25)30-26(36)20-6-4-19(5-7-20)16-35-13-11-34(2)12-14-35/h3-10,15,17H,11-14,16H2,1-2H3,(H,30,36)(H,31,32)(H2,28,29,33) |
| InChIKey | InChI | 1.06 | SDIGAJDSJRTLLI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)NC(=O)c4ccc(cc4)CN5CCN(CC5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)NC(=O)c4ccc(cc4)CN5CCN(CC5)C |
