6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one

C20H19FN6O3S — CID 134438788

IUPAC6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1cc(Nc2cc(Nc3ccccc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)ncc1F
InChIInChI=1S/C20H19FN6O3S/c1-11-8-16(22-10-12(11)21)24-17-9-14(18-19(25-17)26-27(2)20(18)28)23-13-6-4-5-7-15(13)31(3,29)30/h4-10H,1-3H3,(H3,22,23,24,25,26)
InChIKeyXUHLVCWBFNOZCM-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.99
Rot. Bonds5

About 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one

6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438788) has the molecular formula C20H19FN6O3S and a molecular weight of 442.48 g/mol. Its IUPAC name is 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134438788
Molecular FormulaC20H19FN6O3S
Molecular Weight442.48 g/mol
Exact Mass442.12
IUPAC Name6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1cc(Nc2cc(Nc3ccccc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)ncc1F
InChIInChI=1S/C20H19FN6O3S/c1-11-8-16(22-10-12(11)21)24-17-9-14(18-19(25-17)26-27(2)20(18)28)23-13-6-4-5-7-15(13)31(3,29)30/h4-10H,1-3H3,(H3,22,23,24,25,26)
InChIKeyXUHLVCWBFNOZCM-UHFFFAOYSA-N
XLogP2.99
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.99
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-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
CID 90153688
N-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)pyridine-3-carboxamide
CID 75201717
6-[(5-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 155517004
6-[(5-Fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 155546008
N-methyl-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinecarboxamide
CID 25226483
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047353
N-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 75201718
N-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 75201851
4-(2-ethylsulfonylanilino)-6-[(5-fluoro-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 155523996
6-[(5-fluoro-2-pyridinyl)amino]-N-methyl-4-(2-methylsulfanylanilino)pyridine-3-carboxamide
CID 155534361
2-methyl-6-[(5-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047357
2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047384

Frequently Asked Questions

What is the IUPAC name of 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438788) is 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1cc(Nc2cc(Nc3ccccc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)ncc1F.
What is the InChIKey of 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is XUHLVCWBFNOZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3S/c1-11-8-16(22-10-12(11)21)24-17-9-14(18-19(25-17)26-27(2)20(18)28)23-13-6-4-5-7-15(13)31(3,29)30/h4-10H,1-3H3,(H3,22,23,24,25,26).
What are the key properties of 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 442.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).