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

C25H20N6O — CID 118124012

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

1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanone (PubChem CID 118124012) has the molecular formula C25H20N6O and a molecular weight of 420.48 g/mol. Its IUPAC name is 1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanone
• PubChem CID: 118124012
• Molecular Formula: C25H20N6O
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.17
• IUPAC Name: 1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanone
• SMILES: CC(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
• InChI: InChI=1S/C25H20N6O/c1-17(32)19-13-20(15-26-14-19)24-29-25(28-16-21-9-5-6-11-27-21)23-22(10-12-31(23)30-24)18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,28,29,30)
• InChIKey: XXMIKCKTAXDNBJ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanone (CID 118124012) is 1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanone.

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

The canonical SMILES for 1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanone is CC(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.

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

The InChIKey is XXMIKCKTAXDNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O/c1-17(32)19-13-20(15-26-14-19)24-29-25(28-16-21-9-5-6-11-27-21)23-22(10-12-31(23)30-24)18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,28,29,30).

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

1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanone has a molecular weight of 420.48 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 118124012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).