2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H31FN8S — CID 58494460

About 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58494460) has the molecular formula C25H31FN8S and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 58494460
• Molecular Formula: C25H31FN8S
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.24
• IUPAC Name: 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: Cc1cc(Nc2nc(C(SCCCN3CCN(C)CC3)c3ccc(F)cc3)nn3cccc23)n[nH]1
• InChI: InChI=1S/C25H31FN8S/c1-18-17-22(30-29-18)27-24-21-5-3-11-34(21)31-25(28-24)23(19-6-8-20(26)9-7-19)35-16-4-10-33-14-12-32(2)13-15-33/h3,5-9,11,17,23H,4,10,12-16H2,1-2H3,(H2,27,28,29,30,31)
• InChIKey: UOHUXWIAFUMQLR-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58494460) is 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(SCCCN3CCN(C)CC3)c3ccc(F)cc3)nn3cccc23)n[nH]1.

What is the InChIKey of 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is UOHUXWIAFUMQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN8S/c1-18-17-22(30-29-18)27-24-21-5-3-11-34(21)31-25(28-24)23(19-6-8-20(26)9-7-19)35-16-4-10-33-14-12-32(2)13-15-33/h3,5-9,11,17,23H,4,10,12-16H2,1-2H3,(H2,27,28,29,30,31).

What are the key properties of 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?

2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 494.64 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propylsulfanyl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58494460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).