6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C29H38N8O — CID 169179233

About 6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 169179233) has the molecular formula C29H38N8O and a molecular weight of 514.68 g/mol. Its IUPAC name is 6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 169179233
• Molecular Formula: C29H38N8O
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.32
• IUPAC Name: 6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: CCNc1cc(C2(c3nncn3C)CC(C)C2)cc(N2Cc3ncc(CN4CCC[C@H](C)C4)cc3C2=O)n1
• InChI: InChI=1S/C29H38N8O/c1-5-30-25-10-22(29(12-20(3)13-29)28-34-32-18-35(28)4)11-26(33-25)37-17-24-23(27(37)38)9-21(14-31-24)16-36-8-6-7-19(2)15-36/h9-11,14,18-20H,5-8,12-13,15-17H2,1-4H3,(H,30,33)/t19-,20?,29?/m0/s1
• InChIKey: QKZFIFZKGNVEAD-QORSJFMISA-N
• XLogP: 4.15
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 169179233) is 6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is CCNc1cc(C2(c3nncn3C)CC(C)C2)cc(N2Cc3ncc(CN4CCC[C@H](C)C4)cc3C2=O)n1.

What is the InChIKey of 6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is QKZFIFZKGNVEAD-QORSJFMISA-N. The full InChI is InChI=1S/C29H38N8O/c1-5-30-25-10-22(29(12-20(3)13-29)28-34-32-18-35(28)4)11-26(33-25)37-17-24-23(27(37)38)9-21(14-31-24)16-36-8-6-7-19(2)15-36/h9-11,14,18-20H,5-8,12-13,15-17H2,1-4H3,(H,30,33)/t19-,20?,29?/m0/s1.

What are the key properties of 6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 514.68 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(ethylamino)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 169179233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).