[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite

C46H64Cl2N5O5P — CID 167477855

IUPAC[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite
SMILESCCCCCCCCCCCCCCCCCCC(COP(OC[C@]1(C)CCC(c2ccc3c(N)ncnn23)O1)Oc1ccccc1Cl)OCc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C46H64Cl2N5O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-39(54-32-37-28-36(31-49)29-38(47)30-37)33-55-59(58-43-23-20-19-22-40(43)48)56-34-46(2)27-26-44(57-46)41-24-25-42-45(50)51-35-52-53(41)42/h19-20,22-25,28-30,35,39,44H,3-18,21,26-27,32-34H2,1-2H3,(H2,50,51,52)/t39?,44?,46-,59?/m0/s1
InChIKeyURPGBTZXTCBFTD-HFMLJRRASA-N
MW868.93 g/mol
LogP13.68
Rot. Bonds29

About [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite

[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite (PubChem CID 167477855) has the molecular formula C46H64Cl2N5O5P and a molecular weight of 868.93 g/mol. Its IUPAC name is [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite.

Molecular Properties

Compound Name[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite
PubChem CID167477855
Molecular FormulaC46H64Cl2N5O5P
Molecular Weight868.93 g/mol
Exact Mass867.40
IUPAC Name[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite
SMILESCCCCCCCCCCCCCCCCCCC(COP(OC[C@]1(C)CCC(c2ccc3c(N)ncnn23)O1)Oc1ccccc1Cl)OCc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C46H64Cl2N5O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-39(54-32-37-28-36(31-49)29-38(47)30-37)33-55-59(58-43-23-20-19-22-40(43)48)56-34-46(2)27-26-44(57-46)41-24-25-42-45(50)51-35-52-53(41)42/h19-20,22-25,28-30,35,39,44H,3-18,21,26-27,32-34H2,1-2H3,(H2,50,51,52)/t39?,44?,46-,59?/m0/s1
InChIKeyURPGBTZXTCBFTD-HFMLJRRASA-N
XLogP13.68
TPSA126.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.93
LogP ≤ 513.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) phosphate
CID 168831368
[(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
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate
CID 174083079
[(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
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate
CID 174043561
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] hydrogen phosphate
CID 168831241
[(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
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphate
CID 167478087
[(4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate
CID 175911197
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]hexadecyl] hydrogen phosphate
CID 174043531
[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

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite?
The IUPAC name of [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite (CID 167477855) is [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite.
What is the SMILES notation for [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite?
The canonical SMILES for [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite is CCCCCCCCCCCCCCCCCCC(COP(OC[C@]1(C)CCC(c2ccc3c(N)ncnn23)O1)Oc1ccccc1Cl)OCc1cc(Cl)cc(C#N)c1.
What is the InChIKey of [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite?
The InChIKey is URPGBTZXTCBFTD-HFMLJRRASA-N. The full InChI is InChI=1S/C46H64Cl2N5O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-39(54-32-37-28-36(31-49)29-38(47)30-37)33-55-59(58-43-23-20-19-22-40(43)48)56-34-46(2)27-26-44(57-46)41-24-25-42-45(50)51-35-52-53(41)42/h19-20,22-25,28-30,35,39,44H,3-18,21,26-27,32-34H2,1-2H3,(H2,50,51,52)/t39?,44?,46-,59?/m0/s1.
What are the key properties of [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite?
[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite has a molecular weight of 868.93 g/mol, XLogP of 13.68, 29 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-[(3-chloro-5-cyanophenyl)methoxy]icosyl (2-chlorophenyl) phosphite is sourced from PubChem (CID 167477855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).