About 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (PubChem CID 134438607) has the molecular formula C20H16ClN7O3S
and a molecular weight of 469.91 g/mol. Its IUPAC name is 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.
Molecular Properties
| Compound Name | 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile |
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| PubChem CID | 134438607 |
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| Molecular Formula | C20H16ClN7O3S |
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| Molecular Weight | 469.91 g/mol |
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| Exact Mass | 469.07 |
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| IUPAC Name | 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile |
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| SMILES | Cn1[nH]c2nc(Nc3cccc(C#N)n3)cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c2c1=O |
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| InChI | InChI=1S/C20H16ClN7O3S/c1-28-20(29)18-14(24-13-7-6-11(21)8-15(13)32(2,30)31)9-17(26-19(18)27-28)25-16-5-3-4-12(10-22)23-16/h3-9H,1-2H3,(H3,23,24,25,26,27) |
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| InChIKey | RWDSDMDOJBYNKW-UHFFFAOYSA-N |
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| XLogP | 3.07 |
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| TPSA | 145.56 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 469.91 |
| LogP ≤ 5 | 3.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (CID 134438607) is 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is Cn1[nH]c2nc(Nc3cccc(C#N)n3)cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c2c1=O.
What is the InChIKey of 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The InChIKey is RWDSDMDOJBYNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7O3S/c1-28-20(29)18-14(24-13-7-6-11(21)8-15(13)32(2,30)31)9-17(26-19(18)27-28)25-16-5-3-4-12(10-22)23-16/h3-9H,1-2H3,(H3,23,24,25,26,27).
What are the key properties of 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile has a molecular weight of 469.91 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134438607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).