2-[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 167495127

About 2-[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

2-[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 167495127) has the molecular formula C27H27N9O and a molecular weight of 493.58 g/mol. Its IUPAC name is 2-[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: 2-[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: 167495127
• Molecular Formula: C27H27N9O
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.23
• IUPAC Name: 2-[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-c3ccccc3C#N)n1)C2=O
• InChI: InChI=1S/C27H27N9O/c1-17(2)34(4)25-12-19-20(22(32-25)14-29-3)15-35(27(19)37)24-11-7-9-21(31-24)26-33-30-16-36(26)23-10-6-5-8-18(23)13-28/h5-12,16-17,29H,14-15H2,1-4H3
• InChIKey: VRNWUJSSSQGBGI-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 2-[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 2-[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 167495127) is 2-[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 2-[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 2-[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-c3ccccc3C#N)n1)C2=O.

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

What are the key properties of 2-[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?

2-[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 2-[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 167495127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).