[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol

C41H64FN6O6P — CID 167477563

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol (PubChem CID 167477563) has the molecular formula C41H64FN6O6P and a molecular weight of 786.97 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol
• PubChem CID: 167477563
• Molecular Formula: C41H64FN6O6P
• Molecular Weight: 786.97 g/mol
• Exact Mass: 786.46
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol
• SMILES: C#N.CCCCCCCCCCCCCCCCCCCC(COP(O)OCC1CCC(c2ccc3c(N)ncnn23)O1)Oc1ccc(C#N)c(F)c1.CO
• InChI: InChI=1S/C39H59FN5O5P.CHN.CH4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(49-32-21-20-31(27-41)35(40)26-32)28-47-51(46)48-29-34-22-25-38(50-34)36-23-24-37-39(42)43-30-44-45(36)37;2*1-2/h20-21,23-24,26,30,33-34,38,46H,2-19,22,25,28-29H2,1H3,(H2,42,43,44);1H;2H,1H3
• InChIKey: JMDUMCFHWYLPIJ-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 181.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.97
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol (CID 167477563) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol is C#N.CCCCCCCCCCCCCCCCCCCC(COP(O)OCC1CCC(c2ccc3c(N)ncnn23)O1)Oc1ccc(C#N)c(F)c1.CO.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol?

The InChIKey is JMDUMCFHWYLPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59FN5O5P.CHN.CH4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(49-32-21-20-31(27-41)35(40)26-32)28-47-51(46)48-29-34-22-25-38(50-34)36-23-24-37-39(42)43-30-44-45(36)37;2*1-2/h20-21,23-24,26,30,33-34,38,46H,2-19,22,25,28-29H2,1H3,(H2,42,43,44);1H;2H,1H3.

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol has a molecular weight of 786.97 g/mol, XLogP of 10.03, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol is sourced from PubChem (CID 167477563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).