JCM
Summary
| Name: | 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-N-propyl-1,3-thiazol-2-amine |
| Formula: | C30 H37 N7 S |
| Formal charge: | 0 |
| Formula weight: | 527.727 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-(4-azanylpyrimidin-2-yl)-~{N}-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-~{N}-propyl-1,3-thiazol-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H37N7S/c1-4-14-37(30-33-26(21-38-30)29-32-13-11-28(31)34-29)27-20-25(8-5-22(27)2)24-9-6-23(7-10-24)12-15-36-18-16-35(3)17-19-36/h5-11,13,20-21H,4,12,14-19H2,1-3H3,(H2,31,32,34) |
| InChIKey | InChI | 1.06 | QNERPEQPKFYEGH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN(c1scc(n1)c2nccc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)cc4 |
| SMILES | CACTVS | 3.385 | CCCN(c1scc(n1)c2nccc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCN(c1cc(ccc1C)c2ccc(cc2)CCN3CCN(CC3)C)c4nc(cs4)c5nccc(n5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCN(c1cc(ccc1C)c2ccc(cc2)CCN3CCN(CC3)C)c4nc(cs4)c5nccc(n5)N |
