R61
2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione
| Created: | 2020-01-30 |
| Last modified: | 2021-02-17 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 67 |
| Chiral Atom Count | 0 |
| Bond Count | 71 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | 2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione |
| Systematic Name (OpenEye OEToolkits) | ~{N}2-[3,5-bis(fluoranyl)-4-(1-methylpiperidin-4-yl)phenyl]-~{N}4-[3-[1,1-bis(oxidanylidene)-1,2-thiazolidin-2-yl]-4-fluoranyl-phenyl]-5-methyl-pyrimidine-2,4-diamine |
| Formula | C26 H29 F3 N6 O2 S |
| Molecular Weight | 546.608 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(c(cc(c1)Nc4c(C)cnc(Nc3cc(c(C2CCN(C)CC2)c(c3)F)F)n4)N5CCCS5(=O)=O)F |
| SMILES | CACTVS | 3.385 | CN1CCC(CC1)c2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(c4)N5CCC[S]5(=O)=O)n3)cc2F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(nc1Nc2ccc(c(c2)N3CCCS3(=O)=O)F)Nc4cc(c(c(c4)F)C5CCN(CC5)C)F |
| Canonical SMILES | CACTVS | 3.385 | CN1CCC(CC1)c2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(c4)N5CCC[S]5(=O)=O)n3)cc2F |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(nc1Nc2ccc(c(c2)N3CCCS3(=O)=O)F)Nc4cc(c(c(c4)F)C5CCN(CC5)C)F |
| InChI | InChI | 1.03 | InChI=1S/C26H29F3N6O2S/c1-16-15-30-26(32-19-12-21(28)24(22(29)13-19)17-6-9-34(2)10-7-17)33-25(16)31-18-4-5-20(27)23(14-18)35-8-3-11-38(35,36)37/h4-5,12-15,17H,3,6-11H2,1-2H3,(H2,30,31,32,33) |
| InChIKey | InChI | 1.03 | YFAXWSXYQLAMER-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 155570098 |
