3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile

C25H24N8 — CID 135272925

About 3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile

3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile (PubChem CID 135272925) has the molecular formula C25H24N8 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile
• PubChem CID: 135272925
• Molecular Formula: C25H24N8
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.21
• IUPAC Name: 3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile
• SMILES: CCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N4CCCC4)n3)nn2)n1
• InChI: InChI=1S/C25H24N8/c1-2-20-9-6-10-21(27-20)16-33-17-24(30-31-33)23-14-22(19-8-5-7-18(13-19)15-26)28-25(29-23)32-11-3-4-12-32/h5-10,13-14,17H,2-4,11-12,16H2,1H3
• InChIKey: YSUORUKHRLUYJN-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 96.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile?

The IUPAC name of 3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile (CID 135272925) is 3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile?

The canonical SMILES for 3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile is CCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N4CCCC4)n3)nn2)n1.

What is the InChIKey of 3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile?

The InChIKey is YSUORUKHRLUYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8/c1-2-20-9-6-10-21(27-20)16-33-17-24(30-31-33)23-14-22(19-8-5-7-18(13-19)15-26)28-25(29-23)32-11-3-4-12-32/h5-10,13-14,17H,2-4,11-12,16H2,1H3.

What are the key properties of 3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile?

3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile has a molecular weight of 436.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 135272925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).