[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile

C40H64N7O6P — CID 167478020

About [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile (PubChem CID 167478020) has the molecular formula C40H64N7O6P and a molecular weight of 769.97 g/mol. Its IUPAC name is [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile.

Molecular Properties

• Compound Name: [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile
• PubChem CID: 167478020
• Molecular Formula: C40H64N7O6P
• Molecular Weight: 769.97 g/mol
• Exact Mass: 769.47
• IUPAC Name: [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile
• SMILES: C#N.CCCCCCCCCCCCCCCCCCOCC(COP(O)OCC(CCc1ccc2c(N)ncnn12)OC)OCc1ccc(C#N)nc1
• InChI: InChI=1S/C39H63N6O6P.CHN/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-48-29-37(49-28-33-19-20-34(26-40)42-27-33)31-51-52(46)50-30-36(47-2)23-21-35-22-24-38-39(41)43-32-44-45(35)38;1-2/h19-20,22,24,27,32,36-37,46H,3-18,21,23,25,28-31H2,1-2H3,(H2,41,43,44);1H
• InChIKey: BKUDVVIFXRZIHE-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 183.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.97
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile?

The IUPAC name of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile (CID 167478020) is [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile.

What is the SMILES notation for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile?

The canonical SMILES for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile is C#N.CCCCCCCCCCCCCCCCCCOCC(COP(O)OCC(CCc1ccc2c(N)ncnn12)OC)OCc1ccc(C#N)nc1.

What is the InChIKey of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile?

The InChIKey is BKUDVVIFXRZIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63N6O6P.CHN/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-48-29-37(49-28-33-19-20-34(26-40)42-27-33)31-51-52(46)50-30-36(47-2)23-21-35-22-24-38-39(41)43-32-44-45(35)38;1-2/h19-20,22,24,27,32,36-37,46H,3-18,21,23,25,28-31H2,1-2H3,(H2,41,43,44);1H.

What are the key properties of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile?

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile has a molecular weight of 769.97 g/mol, XLogP of 8.78, 32 rotatable bonds, 2 hydrogen bond donors, and 13 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-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile is sourced from PubChem (CID 167478020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).