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

C20H17N7O2S — CID 166647493

IUPAC6-[[2-methyl-4-(2-methylsulfinylanilino)-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)c2c1=O
InChIInChI=1S/C20H17N7O2S/c1-27-20(28)18-14(23-13-7-3-4-8-15(13)30(2)29)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)
InChIKeyLYYPYJMYIUALSY-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.75
Rot. Bonds5

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

6-[[2-methyl-4-(2-methylsulfinylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (PubChem CID 166647493) has the molecular formula C20H17N7O2S and a molecular weight of 419.47 g/mol. Its IUPAC name is 6-[[2-methyl-4-(2-methylsulfinylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-methyl-4-(2-methylsulfinylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
PubChem CID166647493
Molecular FormulaC20H17N7O2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name6-[[2-methyl-4-(2-methylsulfinylanilino)-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)c2c1=O
InChIInChI=1S/C20H17N7O2S/c1-27-20(28)18-14(23-13-7-3-4-8-15(13)30(2)29)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)
InChIKeyLYYPYJMYIUALSY-UHFFFAOYSA-N
XLogP2.75
TPSA128.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-methylsulfinylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 6-[[2-methyl-4-(2-methylsulfinylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (CID 166647493) is 6-[[2-methyl-4-(2-methylsulfinylanilino)-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-methylsulfinylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[2-methyl-4-(2-methylsulfinylanilino)-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)c2c1=O.
What is the InChIKey of 6-[[2-methyl-4-(2-methylsulfinylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
The InChIKey is LYYPYJMYIUALSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2S/c1-27-20(28)18-14(23-13-7-3-4-8-15(13)30(2)29)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-methylsulfinylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?
6-[[2-methyl-4-(2-methylsulfinylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile has a molecular weight of 419.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-methyl-4-(2-methylsulfinylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 166647493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).