2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

C19H24N6O3S — CID 146047388

IUPAC2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCN1NC2NC(Nc3ccccn3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C19H24N6O3S/c1-25-19(26)17-13(21-12-7-3-4-8-14(12)29(2,27)28)11-16(23-18(17)24-25)22-15-9-5-6-10-20-15/h3-10,13,16-18,21,23-24H,11H2,1-2H3,(H,20,22)
InChIKeyJUDBNOZFCMRNAD-UHFFFAOYSA-N
MW416.51 g/mol
LogP0.62
Rot. Bonds5

About 2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047388) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047388
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCN1NC2NC(Nc3ccccn3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C19H24N6O3S/c1-25-19(26)17-13(21-12-7-3-4-8-14(12)29(2,27)28)11-16(23-18(17)24-25)22-15-9-5-6-10-20-15/h3-10,13,16-18,21,23-24H,11H2,1-2H3,(H,20,22)
InChIKeyJUDBNOZFCMRNAD-UHFFFAOYSA-N
XLogP0.62
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one with MolForge

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Related Compounds

US9957264, Example 15-1
CID 146012046
US9957264, Example 15-3
CID 146012048
US9957264, Example 15-4
CID 146012049
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
2-methyl-4-(2-methylsulfonylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047359
4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047405
4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047411
4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047412
4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047418
5-methyl-N-(5-methylsulfonyl-2-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883913
US9957264, Example 15-2
CID 146012047
US9957264, Example 15-7
CID 146012052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047388) is 2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is CN1NC2NC(Nc3ccccn3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O.
What is the InChIKey of 2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is JUDBNOZFCMRNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-25-19(26)17-13(21-12-7-3-4-8-14(12)29(2,27)28)11-16(23-18(17)24-25)22-15-9-5-6-10-20-15/h3-10,13,16-18,21,23-24H,11H2,1-2H3,(H,20,22).
What are the key properties of 2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 416.51 g/mol, XLogP of 0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).