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

C24H29FN8O — CID 70927357

IUPAC2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(OCCCN3CCNCC3)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C24H29FN8O/c1-17-16-21(30-29-17)27-23-20-4-2-12-33(20)31-24(28-23)22(18-5-7-19(25)8-6-18)34-15-3-11-32-13-9-26-10-14-32/h2,4-8,12,16,22,26H,3,9-11,13-15H2,1H3,(H2,27,28,29,30,31)
InChIKeyKKXSXKYILFNKOO-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.04
Rot. Bonds9

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

2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 70927357) has the molecular formula C24H29FN8O and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)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-piperazin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID70927357
Molecular FormulaC24H29FN8O
Molecular Weight464.55 g/mol
Exact Mass464.24
IUPAC Name2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(OCCCN3CCNCC3)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C24H29FN8O/c1-17-16-21(30-29-17)27-23-20-4-2-12-33(20)31-24(28-23)22(18-5-7-19(25)8-6-18)34-15-3-11-32-13-9-26-10-14-32/h2,4-8,12,16,22,26H,3,9-11,13-15H2,1H3,(H2,27,28,29,30,31)
InChIKeyKKXSXKYILFNKOO-UHFFFAOYSA-N
XLogP3.04
TPSA95.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.04
H-Bond Donors ≤ 53
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-piperazin-1-ylpropoxy)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-piperazin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 70927357) is 2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)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-piperazin-1-ylpropoxy)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-piperazin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(OCCCN3CCNCC3)c3ccc(F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is KKXSXKYILFNKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN8O/c1-17-16-21(30-29-17)27-23-20-4-2-12-33(20)31-24(28-23)22(18-5-7-19(25)8-6-18)34-15-3-11-32-13-9-26-10-14-32/h2,4-8,12,16,22,26H,3,9-11,13-15H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 464.55 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-(3-piperazin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 70927357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).