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

C19H25N7O3S — CID 146047355

IUPAC2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(NC2CC(Nc3ccccc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nn1
InChIInChI=1S/C19H25N7O3S/c1-11-8-9-15(24-23-11)21-16-10-13(17-18(22-16)25-26(2)19(17)27)20-12-6-4-5-7-14(12)30(3,28)29/h4-9,13,16-18,20,22,25H,10H2,1-3H3,(H,21,24)
InChIKeyZTTYLTLFDVWNJN-UHFFFAOYSA-N
MW431.52 g/mol
LogP0.32
Rot. Bonds5

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

2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047355) has the molecular formula C19H25N7O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047355
Molecular FormulaC19H25N7O3S
Molecular Weight431.52 g/mol
Exact Mass431.17
IUPAC Name2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(NC2CC(Nc3ccccc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nn1
InChIInChI=1S/C19H25N7O3S/c1-11-8-9-15(24-23-11)21-16-10-13(17-18(22-16)25-26(2)19(17)27)20-12-6-4-5-7-14(12)30(3,28)29/h4-9,13,16-18,20,22,25H,10H2,1-3H3,(H,21,24)
InChIKeyZTTYLTLFDVWNJN-UHFFFAOYSA-N
XLogP0.32
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-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 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047355) is 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1ccc(NC2CC(Nc3ccccc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nn1.
What is the InChIKey of 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is ZTTYLTLFDVWNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3S/c1-11-8-9-15(24-23-11)21-16-10-13(17-18(22-16)25-26(2)19(17)27)20-12-6-4-5-7-14(12)30(3,28)29/h4-9,13,16-18,20,22,25H,10H2,1-3H3,(H,21,24).
What are the key properties of 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 431.52 g/mol, XLogP of 0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).