J7I
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
| Created: | 2022-04-25 |
| Last modified: | 2023-06-07 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 78 |
| Chiral Atom Count | 0 |
| Bond Count | 82 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | 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 |
| Molecular Weight | 608.778 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| 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 | 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 |
| Canonical SMILES | CACTVS | 3.385 | CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(c(OC)c4)[S](=O)(=O)N5CCN(C)CC5 |
| Canonical 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 |
| 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 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 168268163 |
