6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

C20H17N7O3S — CID 134438602

IUPAC6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
SMILESCn1[nH]c2nc(Nc3cccc(C#N)n3)cc(Nc3ccccc3S(C)(=O)=O)c2c1=O
InChIInChI=1S/C20H17N7O3S/c1-27-20(28)18-14(23-13-7-3-4-8-15(13)31(2,29)30)10-17(25-19(18)26-27)24-16-9-5-6-12(11-21)22-16/h3-10H,1-2H3,(H3,22,23,24,25,26)
InChIKeyQKRHEKABRWDOBP-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.42
Rot. Bonds5

About 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (PubChem CID 134438602) has the molecular formula C20H17N7O3S and a molecular weight of 435.47 g/mol. Its IUPAC name is 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
PubChem CID134438602
Molecular FormulaC20H17N7O3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Name6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
SMILESCn1[nH]c2nc(Nc3cccc(C#N)n3)cc(Nc3ccccc3S(C)(=O)=O)c2c1=O
InChIInChI=1S/C20H17N7O3S/c1-27-20(28)18-14(23-13-7-3-4-8-15(13)31(2,29)30)10-17(25-19(18)26-27)24-16-9-5-6-12(11-21)22-16/h3-10H,1-2H3,(H3,22,23,24,25,26)
InChIKeyQKRHEKABRWDOBP-UHFFFAOYSA-N
XLogP2.42
TPSA145.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (CID 134438602) is 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is Cn1[nH]c2nc(Nc3cccc(C#N)n3)cc(Nc3ccccc3S(C)(=O)=O)c2c1=O.
What is the InChIKey of 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The InChIKey is QKRHEKABRWDOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3S/c1-27-20(28)18-14(23-13-7-3-4-8-15(13)31(2,29)30)10-17(25-19(18)26-27)24-16-9-5-6-12(11-21)22-16/h3-10H,1-2H3,(H3,22,23,24,25,26).
What are the key properties of 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile has a molecular weight of 435.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134438602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).