J7W
Summary
| Name: | N-[3-[[4-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
| Formula: | C27 H31 N9 O S |
| Formal charge: | 0 |
| Formula weight: | 529.66 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[[4-[4,6-bis(azanyl)pyrimidin-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/C27H31N9OS/c1-17-3-8-20(13-21(17)31-27-32-22(16-38-27)25-33-23(28)14-24(29)34-25)30-26(37)19-6-4-18(5-7-19)15-36-11-9-35(2)10-12-36/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,30,37)(H,31,32)(H4,28,29,33,34) |
| InChIKey | InChI | 1.06 | AWHDUBFHMBQEJL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nc(N)cc(N)n5)c3 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nc(N)cc(N)n5)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Nc2nc(cs2)c3nc(cc(n3)N)N)NC(=O)c4ccc(cc4)CN5CCN(CC5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Nc2nc(cs2)c3nc(cc(n3)N)N)NC(=O)c4ccc(cc4)CN5CCN(CC5)C |
