4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile

C27H27N9O — CID 167495402

About 4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile

4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile (PubChem CID 167495402) has the molecular formula C27H27N9O and a molecular weight of 493.58 g/mol. Its IUPAC name is 4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile
• PubChem CID: 167495402
• Molecular Formula: C27H27N9O
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.23
• IUPAC Name: 4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile
• SMILES: CNCc1nc(N(C)C(C)C)cc2c1CN(c1cccc(-c3nncn3-c3ccc(C#N)cc3)n1)C2=O
• InChI: InChI=1S/C27H27N9O/c1-17(2)34(4)25-12-20-21(23(32-25)14-29-3)15-35(27(20)37)24-7-5-6-22(31-24)26-33-30-16-36(26)19-10-8-18(13-28)9-11-19/h5-12,16-17,29H,14-15H2,1-4H3
• InChIKey: KBEGLOHRRHMCHZ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 115.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile?

The IUPAC name of 4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile (CID 167495402) is 4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile.

What is the SMILES notation for 4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile?

The canonical SMILES for 4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile is CNCc1nc(N(C)C(C)C)cc2c1CN(c1cccc(-c3nncn3-c3ccc(C#N)cc3)n1)C2=O.

What is the InChIKey of 4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile?

The InChIKey is KBEGLOHRRHMCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O/c1-17(2)34(4)25-12-20-21(23(32-25)14-29-3)15-35(27(20)37)24-7-5-6-22(31-24)26-33-30-16-36(26)19-10-8-18(13-28)9-11-19/h5-12,16-17,29H,14-15H2,1-4H3.

What are the key properties of 4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile?

4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile has a molecular weight of 493.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile is sourced from PubChem (CID 167495402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).