6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one

C22H22N6O3S — CID 134438980

IUPAC6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCn1[nH]c2nc(Nc3cccc(C4CC4)n3)cc(Nc3ccccc3S(C)(=O)=O)c2c1=O
InChIInChI=1S/C22H22N6O3S/c1-28-22(29)20-16(23-15-6-3-4-8-17(15)32(2,30)31)12-19(26-21(20)27-28)25-18-9-5-7-14(24-18)13-10-11-13/h3-9,12-13H,10-11H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyKXMWDYJKFXLMDK-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.42
Rot. Bonds6

About 6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one

6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438980) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134438980
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCn1[nH]c2nc(Nc3cccc(C4CC4)n3)cc(Nc3ccccc3S(C)(=O)=O)c2c1=O
InChIInChI=1S/C22H22N6O3S/c1-28-22(29)20-16(23-15-6-3-4-8-17(15)32(2,30)31)12-19(26-21(20)27-28)25-18-9-5-7-14(24-18)13-10-11-13/h3-9,12-13H,10-11H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyKXMWDYJKFXLMDK-UHFFFAOYSA-N
XLogP3.42
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.42
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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Related Compounds

6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134439032
4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438858
N'-[amino(methyl)amino]-3-[[6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-2-methoxybenzenecarboximidamide
CID 166647436
2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
CID 163567456
6-[[2-methyl-4-(2-methylsulfinylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
CID 166647493
2-methyl-4-(2-methylsulfinylanilino)-6-(pyridin-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-3-one
CID 166647393
N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 166843908
4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438526
4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438774
6-[(6-isocyano-2-pyridinyl)amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 162478635
N-[4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 134438611
N-[4-[2-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 134438999

Frequently Asked Questions

What is the IUPAC name of 6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438980) is 6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one is Cn1[nH]c2nc(Nc3cccc(C4CC4)n3)cc(Nc3ccccc3S(C)(=O)=O)c2c1=O.
What is the InChIKey of 6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is KXMWDYJKFXLMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-28-22(29)20-16(23-15-6-3-4-8-17(15)32(2,30)31)12-19(26-21(20)27-28)25-18-9-5-7-14(24-18)13-10-11-13/h3-9,12-13H,10-11H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of 6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 450.52 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).