About 2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide
2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 58154968) has the molecular formula C25H24F3N7O2S
and a molecular weight of 543.58 g/mol. Its IUPAC name is 2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide.
Molecular Properties
| Compound Name | 2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide |
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| PubChem CID | 58154968 |
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| Molecular Formula | C25H24F3N7O2S |
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| Molecular Weight | 543.58 g/mol |
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| Exact Mass | 543.17 |
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| IUPAC Name | 2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide |
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| SMILES | Cc1nc(Nc2cc(Nc3ccccc3S(=O)(=O)NC(C)C)c(C(F)(F)F)cn2)cc(-c2cccnc2)n1 |
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| InChI | InChI=1S/C25H24F3N7O2S/c1-15(2)35-38(36,37)22-9-5-4-8-19(22)33-21-12-23(30-14-18(21)25(26,27)28)34-24-11-20(31-16(3)32-24)17-7-6-10-29-13-17/h4-15,35H,1-3H3,(H2,30,31,32,33,34) |
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| InChIKey | QMRMZSVGVCUGGV-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 121.79 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.58 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide (CID 58154968) is 2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide is Cc1nc(Nc2cc(Nc3ccccc3S(=O)(=O)NC(C)C)c(C(F)(F)F)cn2)cc(-c2cccnc2)n1.
What is the InChIKey of 2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is QMRMZSVGVCUGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2S/c1-15(2)35-38(36,37)22-9-5-4-8-19(22)33-21-12-23(30-14-18(21)25(26,27)28)34-24-11-20(31-16(3)32-24)17-7-6-10-29-13-17/h4-15,35H,1-3H3,(H2,30,31,32,33,34).
What are the key properties of 2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide?
2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 543.58 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 58154968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).