J98
2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]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 | 77 |
| Chiral Atom Count | 0 |
| Bond Count | 81 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| Name | 2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine |
| Systematic Name (OpenEye OEToolkits) | 2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine |
| Formula | C29 H33 F3 N8 O2 S2 |
| Molecular Weight | 646.75 |
| 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(cc4C(F)(F)F)[S](=O)(=O)N5CCN(C)CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCN(c1cc(ccc1C)c2ccc(cc2C(F)(F)F)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(cc4C(F)(F)F)[S](=O)(=O)N5CCN(C)CC5 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCCN(c1cc(ccc1C)c2ccc(cc2C(F)(F)F)S(=O)(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N |
| InChI | InChI | 1.06 | InChI=1S/C29H33F3N8O2S2/c1-4-9-40(28-35-23(17-43-28)27-36-25(33)16-26(34)37-27)24-14-19(6-5-18(24)2)21-8-7-20(15-22(21)29(30,31)32)44(41,42)39-12-10-38(3)11-13-39/h5-8,14-17H,4,9-13H2,1-3H3,(H4,33,34,36,37) |
| InChIKey | InChI | 1.06 | MBWMCTDCERPQCK-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 168268156 |
