About N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide
N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide (PubChem CID 58155016) has the molecular formula C23H20F3N7O2S
and a molecular weight of 515.52 g/mol. Its IUPAC name is N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide.
Molecular Properties
| Compound Name | N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide |
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| PubChem CID | 58155016 |
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| Molecular Formula | C23H20F3N7O2S |
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| Molecular Weight | 515.52 g/mol |
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| Exact Mass | 515.14 |
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| IUPAC Name | N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide |
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| SMILES | CNS(=O)(=O)c1ccccc1Nc1cc(Nc2cc(-c3cccnc3)nc(C)n2)ncc1C(F)(F)F |
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| InChI | InChI=1S/C23H20F3N7O2S/c1-14-30-18(15-6-5-9-28-12-15)10-22(31-14)33-21-11-19(16(13-29-21)23(24,25)26)32-17-7-3-4-8-20(17)36(34,35)27-2/h3-13,27H,1-2H3,(H2,29,30,31,32,33) |
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| InChIKey | KCJBZEFFPXJOPO-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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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 | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.52 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide (CID 58155016) is N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccccc1Nc1cc(Nc2cc(-c3cccnc3)nc(C)n2)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide?
The InChIKey is KCJBZEFFPXJOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O2S/c1-14-30-18(15-6-5-9-28-12-15)10-22(31-14)33-21-11-19(16(13-29-21)23(24,25)26)32-17-7-3-4-8-20(17)36(34,35)27-2/h3-13,27H,1-2H3,(H2,29,30,31,32,33).
What are the key properties of N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide?
N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide has a molecular weight of 515.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide is sourced from PubChem (CID 58155016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).