3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile

C25H19N7 — CID 144706501

About 3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile

3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile (PubChem CID 144706501) has the molecular formula C25H19N7 and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile
• PubChem CID: 144706501
• Molecular Formula: C25H19N7
• Molecular Weight: 417.48 g/mol
• Exact Mass: 417.17
• IUPAC Name: 3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile
• SMILES: Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4cccc(C#N)c4)ccn3n2)c1
• InChI: InChI=1S/C25H19N7/c1-17-11-20(15-27-14-17)24-30-25(29-16-21-7-2-3-9-28-21)23-22(8-10-32(23)31-24)19-6-4-5-18(12-19)13-26/h2-12,14-15H,16H2,1H3,(H,29,30,31)
• InChIKey: XMYYIDOLEUQKFF-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 91.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.48
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile?

The IUPAC name of 3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile (CID 144706501) is 3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile.

What is the SMILES notation for 3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile?

The canonical SMILES for 3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile is Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4cccc(C#N)c4)ccn3n2)c1.

What is the InChIKey of 3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile?

The InChIKey is XMYYIDOLEUQKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7/c1-17-11-20(15-27-14-17)24-30-25(29-16-21-7-2-3-9-28-21)23-22(8-10-32(23)31-24)19-6-4-5-18(12-19)13-26/h2-12,14-15H,16H2,1H3,(H,29,30,31).

What are the key properties of 3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile?

3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile has a molecular weight of 417.48 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(5-methyl-3-pyridinyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzonitrile is sourced from PubChem (CID 144706501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).