About N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118249105) has the molecular formula C22H17ClF2N6O3S
and a molecular weight of 518.93 g/mol. Its IUPAC name is N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide |
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| PubChem CID | 118249105 |
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| Molecular Formula | C22H17ClF2N6O3S |
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| Molecular Weight | 518.93 g/mol |
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| Exact Mass | 518.07 |
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| IUPAC Name | N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide |
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| SMILES | COc1nccc(Nc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)n1 |
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| InChI | InChI=1S/C22H17ClF2N6O3S/c1-12-15(13-5-7-26-19(9-13)29-18-6-8-27-22(30-18)34-2)11-28-21(23)20(12)31-35(32,33)17-4-3-14(24)10-16(17)25/h3-11,31H,1-2H3,(H,26,27,29,30) |
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| InChIKey | GEAJYKZDBROSOE-UHFFFAOYSA-N |
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| XLogP | 4.73 |
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| TPSA | 118.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.93 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118249105) is N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1nccc(Nc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)n1.
What is the InChIKey of N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is GEAJYKZDBROSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N6O3S/c1-12-15(13-5-7-26-19(9-13)29-18-6-8-27-22(30-18)34-2)11-28-21(23)20(12)31-35(32,33)17-4-3-14(24)10-16(17)25/h3-11,31H,1-2H3,(H,26,27,29,30).
What are the key properties of N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 518.93 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118249105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).