[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol

C43H71N6O8P — CID 167477838

About [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol (PubChem CID 167477838) has the molecular formula C43H71N6O8P and a molecular weight of 831.05 g/mol. Its IUPAC name is [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol.

Molecular Properties

• Compound Name: [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol
• PubChem CID: 167477838
• Molecular Formula: C43H71N6O8P
• Molecular Weight: 831.05 g/mol
• Exact Mass: 830.51
• IUPAC Name: [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol
• SMILES: C#N.CCCCCCCCCCCCCCCCCCCC(COP(O)OCC(CC(O)c1ccc2c(N)ncnn12)OC)OCc1ccc(C#N)c(OC)c1.CO
• InChI: InChI=1S/C41H66N5O7P.CHN.CH4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(51-29-33-22-23-34(28-42)40(26-33)50-3)30-52-54(48)53-31-36(49-2)27-39(47)37-24-25-38-41(43)44-32-45-46(37)38;2*1-2/h22-26,32,35-36,39,47-48H,4-21,27,29-31H2,1-3H3,(H2,43,44,45);1H;2H,1H3
• InChIKey: XBGQUUCLDDEBIG-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 210.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.05
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol?

The IUPAC name of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol (CID 167477838) is [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol.

What is the SMILES notation for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol?

The canonical SMILES for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol is C#N.CCCCCCCCCCCCCCCCCCCC(COP(O)OCC(CC(O)c1ccc2c(N)ncnn12)OC)OCc1ccc(C#N)c(OC)c1.CO.

What is the InChIKey of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol?

The InChIKey is XBGQUUCLDDEBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66N5O7P.CHN.CH4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(51-29-33-22-23-34(28-42)40(26-33)50-3)30-52-54(48)53-31-36(49-2)27-39(47)37-24-25-38-41(43)44-32-45-46(37)38;2*1-2/h22-26,32,35-36,39,47-48H,4-21,27,29-31H2,1-3H3,(H2,43,44,45);1H;2H,1H3.

What are the key properties of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol?

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol has a molecular weight of 831.05 g/mol, XLogP of 9.26, 32 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol is sourced from PubChem (CID 167477838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).