J7I
Summary
| Name: | 2-[2-[[5-[3-methoxy-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-2-methyl-phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine |
| Formula: | C29 H36 N8 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 608.778 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[2-[[5-[3-methoxy-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-2-methyl-phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H36N8O3S2/c1-5-10-37(29-32-22(18-41-29)28-33-26(30)17-27(31)34-28)23-15-20(7-6-19(23)2)21-8-9-25(24(16-21)40-4)42(38,39)36-13-11-35(3)12-14-36/h6-9,15-18H,5,10-14H2,1-4H3,(H4,30,31,33,34) |
| InChIKey | InChI | 1.06 | VYVDDCIZEXCGHT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(c(OC)c4)[S](=O)(=O)N5CCN(C)CC5 |
| SMILES | CACTVS | 3.385 | CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(c(OC)c4)[S](=O)(=O)N5CCN(C)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCN(c1cc(ccc1C)c2ccc(c(c2)OC)S(=O)(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCN(c1cc(ccc1C)c2ccc(c(c2)OC)S(=O)(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N |
