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

C38H56FN6O6P — CID 167478159

IUPAC[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite
SMILESCCCCCCCCCCCCCCCOCC(COP(O)OCC(C#N)(CCc1ccc2c(N)ncnn12)OC)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C38H56FN6O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-48-26-35(49-25-32-21-31(24-40)22-33(39)23-32)27-50-52(46)51-29-38(28-41,47-2)19-18-34-16-17-36-37(42)43-30-44-45(34)36/h16-17,21-23,30,35,46H,3-15,18-20,25-27,29H2,1-2H3,(H2,42,43,44)
InChIKeyCLXIAMWLIIXPNZ-UHFFFAOYSA-N
MW742.87 g/mol
LogP8.11
Rot. Bonds29

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

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite (PubChem CID 167478159) has the molecular formula C38H56FN6O6P and a molecular weight of 742.87 g/mol. Its IUPAC name is [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite.

Molecular Properties

Compound Name[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite
PubChem CID167478159
Molecular FormulaC38H56FN6O6P
Molecular Weight742.87 g/mol
Exact Mass742.40
IUPAC Name[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite
SMILESCCCCCCCCCCCCCCCOCC(COP(O)OCC(C#N)(CCc1ccc2c(N)ncnn12)OC)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C38H56FN6O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-48-26-35(49-25-32-21-31(24-40)22-33(39)23-32)27-50-52(46)51-29-38(28-41,47-2)19-18-34-16-17-36-37(42)43-30-44-45(34)36/h16-17,21-23,30,35,46H,3-15,18-20,25-27,29H2,1-2H3,(H2,42,43,44)
InChIKeyCLXIAMWLIIXPNZ-UHFFFAOYSA-N
XLogP8.11
TPSA170.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.87
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[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
[(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite
CID 167478265
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite;ethane
CID 167477509
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane
CID 167477584
[(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite;ethane;methanol
CID 167478264
[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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane
CID 167477872
[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate
CID 167477881
[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-3-hydroxybutan-2-yl] cyanate
CID 167002130
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile
CID 167477777
[4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite
CID 167477728
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile
CID 167478013

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite?
The IUPAC name of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite (CID 167478159) is [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite.
What is the SMILES notation for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite?
The canonical SMILES for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite is CCCCCCCCCCCCCCCOCC(COP(O)OCC(C#N)(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-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite?
The InChIKey is CLXIAMWLIIXPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56FN6O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-48-26-35(49-25-32-21-31(24-40)22-33(39)23-32)27-50-52(46)51-29-38(28-41,47-2)19-18-34-16-17-36-37(42)43-30-44-45(34)36/h16-17,21-23,30,35,46H,3-15,18-20,25-27,29H2,1-2H3,(H2,42,43,44).
What are the key properties of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite?
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite has a molecular weight of 742.87 g/mol, XLogP of 8.11, 29 rotatable bonds, 2 hydrogen bond donors, and 12 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-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite is sourced from PubChem (CID 167478159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).