2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one

C19H18N6O2S — CID 166647393

IUPAC2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCn1[nH]c2nc(Nc3ccccn3)cc(Nc3ccccc3S(C)=O)c2c1=O
InChIInChI=1S/C19H18N6O2S/c1-25-19(26)17-13(21-12-7-3-4-8-14(12)28(2)27)11-16(23-18(17)24-25)22-15-9-5-6-10-20-15/h3-11H,1-2H3,(H3,20,21,22,23,24)
InChIKeyXWIPAQAVARKTKB-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.88
Rot. Bonds5

About 2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one

2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 166647393) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID166647393
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCn1[nH]c2nc(Nc3ccccn3)cc(Nc3ccccc3S(C)=O)c2c1=O
InChIInChI=1S/C19H18N6O2S/c1-25-19(26)17-13(21-12-7-3-4-8-14(12)28(2)27)11-16(23-18(17)24-25)22-15-9-5-6-10-20-15/h3-11H,1-2H3,(H3,20,21,22,23,24)
InChIKeyXWIPAQAVARKTKB-UHFFFAOYSA-N
XLogP2.88
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one (CID 166647393) is 2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one is Cn1[nH]c2nc(Nc3ccccn3)cc(Nc3ccccc3S(C)=O)c2c1=O.
What is the InChIKey of 2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is XWIPAQAVARKTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-25-19(26)17-13(21-12-7-3-4-8-14(12)28(2)27)11-16(23-18(17)24-25)22-15-9-5-6-10-20-15/h3-11H,1-2H3,(H3,20,21,22,23,24).
What are the key properties of 2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one?
2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 394.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 166647393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).