6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile

C19H22N8O3S — CID 146047365

IUPAC6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile
SMILESCN1NC2NC(Nc3cncc(C#N)n3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C19H22N8O3S/c1-27-19(28)17-13(23-12-5-3-4-6-14(12)31(2,29)30)7-15(25-18(17)26-27)24-16-10-21-9-11(8-20)22-16/h3-6,9-10,13,15,17-18,23,25-26H,7H2,1-2H3,(H,22,24)
InChIKeyBZQISRFNVTYXPS-UHFFFAOYSA-N
MW442.51 g/mol
LogP-0.12
Rot. Bonds5

About 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile

6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile (PubChem CID 146047365) has the molecular formula C19H22N8O3S and a molecular weight of 442.51 g/mol. Its IUPAC name is 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile
PubChem CID146047365
Molecular FormulaC19H22N8O3S
Molecular Weight442.51 g/mol
Exact Mass442.15
IUPAC Name6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile
SMILESCN1NC2NC(Nc3cncc(C#N)n3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C19H22N8O3S/c1-27-19(28)17-13(23-12-5-3-4-6-14(12)31(2,29)30)7-15(25-18(17)26-27)24-16-10-21-9-11(8-20)22-16/h3-6,9-10,13,15,17-18,23,25-26H,7H2,1-2H3,(H,22,24)
InChIKeyBZQISRFNVTYXPS-UHFFFAOYSA-N
XLogP-0.12
TPSA152.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile (CID 146047365) is 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile is CN1NC2NC(Nc3cncc(C#N)n3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O.
What is the InChIKey of 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is BZQISRFNVTYXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O3S/c1-27-19(28)17-13(23-12-5-3-4-6-14(12)31(2,29)30)7-15(25-18(17)26-27)24-16-10-21-9-11(8-20)22-16/h3-6,9-10,13,15,17-18,23,25-26H,7H2,1-2H3,(H,22,24).
What are the key properties of 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile?
6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 442.51 g/mol, XLogP of -0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 146047365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).