4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

C23H25N7O3S — CID 134438858

About 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438858) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 134438858
• Molecular Formula: C23H25N7O3S
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.17
• IUPAC Name: 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
• SMILES: Cc1ncc(Nc2cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)nc1C
• InChI: InChI=1S/C23H25N7O3S/c1-12-13(2)25-20(11-24-12)27-19-10-17(21-22(28-19)29-30(3)23(21)31)26-16-8-7-15(14-5-6-14)9-18(16)34(4,32)33/h7-11,14H,5-6H2,1-4H3,(H3,25,26,27,28,29)
• InChIKey: YWYOELUHKXLUFG-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 134.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	3.44
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-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

The IUPAC name of 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438858) is 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

What is the SMILES notation for 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

The canonical SMILES for 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1ncc(Nc2cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)nc1C.

What is the InChIKey of 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

The InChIKey is YWYOELUHKXLUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-12-13(2)25-20(11-24-12)27-19-10-17(21-22(28-19)29-30(3)23(21)31)26-16-8-7-15(14-5-6-14)9-18(16)34(4,32)33/h7-11,14H,5-6H2,1-4H3,(H3,25,26,27,28,29).

What are the key properties of 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?

4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 479.57 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).