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

C19H19N7O3S — CID 134438851

IUPAC2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(Nc2cc(Nc3ccccc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)nn1
InChIInChI=1S/C19H19N7O3S/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/h4-10H,1-3H3,(H3,20,21,22,24,25)
InChIKeyNQLBZWYHYKSSDX-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.25
Rot. Bonds5

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

2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438851) has the molecular formula C19H19N7O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134438851
Molecular FormulaC19H19N7O3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(Nc2cc(Nc3ccccc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)nn1
InChIInChI=1S/C19H19N7O3S/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/h4-10H,1-3H3,(H3,20,21,22,24,25)
InChIKeyNQLBZWYHYKSSDX-UHFFFAOYSA-N
XLogP2.25
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438851) is 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-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)-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1ccc(Nc2cc(Nc3ccccc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)nn1.
What is the InChIKey of 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is NQLBZWYHYKSSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3S/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/h4-10H,1-3H3,(H3,20,21,22,24,25).
What are the key properties of 2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 425.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 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)-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).