[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol

C41H64FN6O7P — CID 167478248

IUPAC[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCC(COP(O)OCC1(C#N)CCC(c2ccc3n2NCN=C3N)O1)OCc1cc(F)cc(C#N)c1.COC(C)(C)O
InChIInChI=1S/C37H54FN6O5P.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-32(46-24-30-20-29(23-39)21-31(38)22-30)25-47-50(45)48-27-37(26-40)19-18-35(49-37)33-16-17-34-36(41)42-28-43-44(33)34;1-4(2,5)6-3/h16-17,20-22,32,35,43,45H,2-15,18-19,24-25,27-28H2,1H3,(H2,41,42);5H,1-3H3
InChIKeyZNZGJOWPYKODPO-UHFFFAOYSA-N
MW802.97 g/mol
LogP8.51
Rot. Bonds25

About [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol

[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol (PubChem CID 167478248) has the molecular formula C41H64FN6O7P and a molecular weight of 802.97 g/mol. Its IUPAC name is [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol.

Molecular Properties

Compound Name[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol
PubChem CID167478248
Molecular FormulaC41H64FN6O7P
Molecular Weight802.97 g/mol
Exact Mass802.46
IUPAC Name[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCC(COP(O)OCC1(C#N)CCC(c2ccc3n2NCN=C3N)O1)OCc1cc(F)cc(C#N)c1.COC(C)(C)O
InChIInChI=1S/C37H54FN6O5P.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-32(46-24-30-20-29(23-39)21-31(38)22-30)25-47-50(45)48-27-37(26-40)19-18-35(49-37)33-16-17-34-36(41)42-28-43-44(33)34;1-4(2,5)6-3/h16-17,20-22,32,35,43,45H,2-15,18-19,24-25,27-28H2,1H3,(H2,41,42);5H,1-3H3
InChIKeyZNZGJOWPYKODPO-UHFFFAOYSA-N
XLogP8.51
TPSA189.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.97
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite
CID 167477807
[(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
[(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-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite
CID 167477773
[2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] (2-cyano-5-pyrrolo[2,1-f][1,2,4]triazin-7-yloxolan-2-yl) hydrogen phosphite
CID 167478143
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite
CID 167478080
[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
[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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite
CID 167477783
3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831287
3-fluoro-5-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 163259967

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol?
The IUPAC name of [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol (CID 167478248) is [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol.
What is the SMILES notation for [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol?
The canonical SMILES for [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol is CCCCCCCCCCCCCCCC(COP(O)OCC1(C#N)CCC(c2ccc3n2NCN=C3N)O1)OCc1cc(F)cc(C#N)c1.COC(C)(C)O.
What is the InChIKey of [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol?
The InChIKey is ZNZGJOWPYKODPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54FN6O5P.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-32(46-24-30-20-29(23-39)21-31(38)22-30)25-47-50(45)48-27-37(26-40)19-18-35(49-37)33-16-17-34-36(41)42-28-43-44(33)34;1-4(2,5)6-3/h16-17,20-22,32,35,43,45H,2-15,18-19,24-25,27-28H2,1H3,(H2,41,42);5H,1-3H3.
What are the key properties of [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol?
[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol has a molecular weight of 802.97 g/mol, XLogP of 8.51, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-[(3-cyano-5-fluorophenyl)methoxy]heptadecyl hydrogen phosphite;2-methoxypropan-2-ol is sourced from PubChem (CID 167478248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).