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

C23H31N7O3S — CID 146047414

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

4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047414) has the molecular formula C23H31N7O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-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-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 146047414
• Molecular Formula: C23H31N7O3S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.22
• IUPAC Name: 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
• SMILES: Cc1ncc(NC2CC(Nc3ccc(C4CC4)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nc1C
• InChI: InChI=1S/C23H31N7O3S/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/h7-9,11,14,17,19,21-22,26,28-29H,5-6,10H2,1-4H3,(H,25,27)
• InChIKey: SCJDWQLRGNOPGY-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 128.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-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-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047414) is 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-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-3a,4,5,6,7,7a-hexahydro-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-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1ncc(NC2CC(Nc3ccc(C4CC4)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nc1C.

What is the InChIKey of 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?

The InChIKey is SCJDWQLRGNOPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3S/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/h7-9,11,14,17,19,21-22,26,28-29H,5-6,10H2,1-4H3,(H,25,27).

What are the key properties of 4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?

4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 485.61 g/mol, XLogP of 1.51, 6 rotatable bonds, 4 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-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).