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

C20H27N7O3S — CID 146047354

IUPAC6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1cc(NC2CC(Nc3ccccc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nc(C)n1
InChIInChI=1S/C20H27N7O3S/c1-11-9-16(22-12(2)21-11)24-17-10-14(18-19(25-17)26-27(3)20(18)28)23-13-7-5-6-8-15(13)31(4,29)30/h5-9,14,17-19,23,25-26H,10H2,1-4H3,(H,21,22,24)
InChIKeyNHXZDRRUZGMMFH-UHFFFAOYSA-N
MW445.55 g/mol
LogP0.63
Rot. Bonds5

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

6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047354) has the molecular formula C20H27N7O3S and a molecular weight of 445.55 g/mol. Its IUPAC name is 6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047354
Molecular FormulaC20H27N7O3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC Name6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1cc(NC2CC(Nc3ccccc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nc(C)n1
InChIInChI=1S/C20H27N7O3S/c1-11-9-16(22-12(2)21-11)24-17-10-14(18-19(25-17)26-27(3)20(18)28)23-13-7-5-6-8-15(13)31(4,29)30/h5-9,14,17-19,23,25-26H,10H2,1-4H3,(H,21,22,24)
InChIKeyNHXZDRRUZGMMFH-UHFFFAOYSA-N
XLogP0.63
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047354) is 6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1cc(NC2CC(Nc3ccccc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nc(C)n1.
What is the InChIKey of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is NHXZDRRUZGMMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3S/c1-11-9-16(22-12(2)21-11)24-17-10-14(18-19(25-17)26-27(3)20(18)28)23-13-7-5-6-8-15(13)31(4,29)30/h5-9,14,17-19,23,25-26H,10H2,1-4H3,(H,21,22,24).
What are the key properties of 6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 445.55 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).