[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite

C39H61FN5O5P — CID 167477773

About [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite (PubChem CID 167477773) has the molecular formula C39H61FN5O5P and a molecular weight of 729.92 g/mol. Its IUPAC name is [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite.

Molecular Properties

• Compound Name: [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite
• PubChem CID: 167477773
• Molecular Formula: C39H61FN5O5P
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.44
• IUPAC Name: [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite
• SMILES: CCCCCCCCCCCCCCCCCCC(COP(O)OCC(CCc1ccc2c(N)ncnn12)OC)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C39H61FN5O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(48-28-33-24-32(27-41)25-34(40)26-33)30-50-51(46)49-29-36(47-2)22-20-35-21-23-38-39(42)43-31-44-45(35)38/h21,23-26,31,36-37,46H,3-20,22,28-30H2,1-2H3,(H2,42,43,44)
• InChIKey: KAZQBKQVDJIJEN-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 137.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.92
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite?

The IUPAC name of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite (CID 167477773) is [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite.

What is the SMILES notation for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite?

The canonical SMILES for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite is CCCCCCCCCCCCCCCCCCC(COP(O)OCC(CCc1ccc2c(N)ncnn12)OC)OCc1cc(F)cc(C#N)c1.

What is the InChIKey of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite?

The InChIKey is KAZQBKQVDJIJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61FN5O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(48-28-33-24-32(27-41)25-34(40)26-33)30-50-51(46)49-29-36(47-2)22-20-35-21-23-38-39(42)43-31-44-45(35)38/h21,23-26,31,36-37,46H,3-20,22,28-30H2,1-2H3,(H2,42,43,44).

What are the key properties of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite?

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite has a molecular weight of 729.92 g/mol, XLogP of 9.76, 30 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite is sourced from PubChem (CID 167477773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).