N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H30FN9 — CID 126484262

About N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 126484262) has the molecular formula C25H30FN9 and a molecular weight of 475.58 g/mol. Its IUPAC name is N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 126484262
• Molecular Formula: C25H30FN9
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.26
• IUPAC Name: N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: CN1CCN(CCCNCc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1
• InChI: InChI=1S/C25H30FN9/c1-33-13-15-34(16-14-33)11-4-8-27-17-19-7-12-35-23(19)25(30-21-6-10-28-18-20(21)26)31-24(32-35)22-5-2-3-9-29-22/h2-3,5-7,9-10,12,18,27H,4,8,11,13-17H2,1H3,(H,28,30,31,32)
• InChIKey: HIWMSYLWFIBMKL-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 86.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 126484262) is N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is CN1CCN(CCCNCc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1.

What is the InChIKey of N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is HIWMSYLWFIBMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN9/c1-33-13-15-34(16-14-33)11-4-8-27-17-19-7-12-35-23(19)25(30-21-6-10-28-18-20(21)26)31-24(32-35)22-5-2-3-9-29-22/h2-3,5-7,9-10,12,18,27H,4,8,11,13-17H2,1H3,(H,28,30,31,32).

What are the key properties of N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?

N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 475.58 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-pyridinyl)-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 126484262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).