[(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

C42H69FN5O7P — CID 167478264

IUPAC[(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
SMILESCC.CCCCCCCCCCCCCCCCCOCC(COP(O)O[C@]1(C)CCC(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1.CO
InChIInChI=1S/C39H59FN5O6P.C2H6.CH4O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-47-28-34(48-27-32-23-31(26-41)24-33(40)25-32)29-49-52(46)51-39(2)21-20-37(50-39)35-18-19-36-38(42)43-30-44-45(35)36;2*1-2/h18-19,23-25,30,34,37,46H,3-17,20-22,27-29H2,1-2H3,(H2,42,43,44);1-2H3;2H,1H3/t34?,37?,39-,52?;;/m1../s1
InChIKeyWAQBQINUBISAGD-YYRFTVSNSA-N
MW806.01 g/mol
LogP10.25
Rot. Bonds27

About [(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

[(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 (PubChem CID 167478264) has the molecular formula C42H69FN5O7P and a molecular weight of 806.01 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167478264
Molecular FormulaC42H69FN5O7P
Molecular Weight806.01 g/mol
Exact Mass805.49
IUPAC Name[(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
SMILESCC.CCCCCCCCCCCCCCCCCOCC(COP(O)O[C@]1(C)CCC(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1.CO
InChIInChI=1S/C39H59FN5O6P.C2H6.CH4O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-47-28-34(48-27-32-23-31(26-41)24-33(40)25-32)29-49-52(46)51-39(2)21-20-37(50-39)35-18-19-36-38(42)43-30-44-45(35)36;2*1-2/h18-19,23-25,30,34,37,46H,3-17,20-22,27-29H2,1-2H3,(H2,42,43,44);1-2H3;2H,1H3/t34?,37?,39-,52?;;/m1../s1
InChIKeyWAQBQINUBISAGD-YYRFTVSNSA-N
XLogP10.25
TPSA166.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.01
LogP ≤ 510.25
H-Bond Donors ≤ 53
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

[(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
[(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
[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)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl]phosphonamidous acid;ethane
CID 167477872
[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-(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)-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)-3-hydroxyoxolan-2-yl]methyl 2-[2-(3-cyano-5-fluorophenyl)ethoxy]docosyl hydrogen phosphite
CID 167477783
[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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite
CID 167477610

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC.CCCCCCCCCCCCCCCCCOCC(COP(O)O[C@]1(C)CCC(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1.CO.
What is the InChIKey of [(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?
The InChIKey is WAQBQINUBISAGD-YYRFTVSNSA-N. The full InChI is InChI=1S/C39H59FN5O6P.C2H6.CH4O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-47-28-34(48-27-32-23-31(26-41)24-33(40)25-32)29-49-52(46)51-39(2)21-20-37(50-39)35-18-19-36-38(42)43-30-44-45(35)36;2*1-2/h18-19,23-25,30,34,37,46H,3-17,20-22,27-29H2,1-2H3,(H2,42,43,44);1-2H3;2H,1H3/t34?,37?,39-,52?;;/m1../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 806.01 g/mol, XLogP of 10.25, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167478264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).