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

C25H31FN8O — CID 45101372

IUPAC2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propoxy]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(OCCCN3CCN(C)CC3)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C25H31FN8O/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)
InChIKeyYWYMSFSTYMUGKH-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.39
Rot. Bonds9

About 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propoxy]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)propoxy]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 45101372) has the molecular formula C25H31FN8O and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propoxy]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propoxy]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID45101372
Molecular FormulaC25H31FN8O
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propoxy]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(OCCCN3CCN(C)CC3)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C25H31FN8O/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)
InChIKeyYWYMSFSTYMUGKH-UHFFFAOYSA-N
XLogP3.39
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propoxy]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)propoxy]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 45101372) is 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propoxy]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)propoxy]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)propoxy]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(OCCCN3CCN(C)CC3)c3ccc(F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propoxy]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is YWYMSFSTYMUGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN8O/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)propoxy]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)propoxy]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 478.58 g/mol, XLogP of 3.39, 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)propoxy]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 45101372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).