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

C20H20ClN7O3S — CID 134438875

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

4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438875) has the molecular formula C20H20ClN7O3S and a molecular weight of 473.95 g/mol. Its IUPAC name is 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 134438875
• Molecular Formula: C20H20ClN7O3S
• Molecular Weight: 473.95 g/mol
• Exact Mass: 473.10
• IUPAC Name: 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
• SMILES: Cc1cc(Nc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)nc(C)n1
• InChI: InChI=1S/C20H20ClN7O3S/c1-10-7-16(23-11(2)22-10)25-17-9-14(18-19(26-17)27-28(3)20(18)29)24-13-6-5-12(21)8-15(13)32(4,30)31/h5-9H,1-4H3,(H3,22,23,24,25,26,27)
• InChIKey: PRWKISJQUMTUPO-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 134.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.95
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

The IUPAC name of 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438875) is 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

What is the SMILES notation for 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

The canonical SMILES for 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1cc(Nc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)nc(C)n1.

What is the InChIKey of 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

The InChIKey is PRWKISJQUMTUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O3S/c1-10-7-16(23-11(2)22-10)25-17-9-14(18-19(26-17)27-28(3)20(18)29)24-13-6-5-12(21)8-15(13)32(4,30)31/h5-9H,1-4H3,(H3,22,23,24,25,26,27).

What are the key properties of 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 473.95 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).