[(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate

C46H66Cl2N5O8P — CID 170243024

IUPAC[(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@H](CCc1ccc2c(N)ncnn12)OC#N)Oc1ccccc1Cl)OCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C46H66Cl2N5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-56-32-40(57-31-37-23-28-44(55-2)42(48)30-37)34-60-62(54,61-45-22-19-18-21-41(45)47)59-33-39(58-35-49)26-24-38-25-27-43-46(50)51-36-52-53(38)43/h18-19,21-23,25,27-28,30,36,39-40H,3-17,20,24,26,29,31-34H2,1-2H3,(H2,50,51,52)/t39-,40+,62?/m0/s1
InChIKeyHBQYPHUHJDGYJT-ZGLLZZNSSA-N
MW918.94 g/mol
LogP12.51
Rot. Bonds35

About [(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate

[(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate (PubChem CID 170243024) has the molecular formula C46H66Cl2N5O8P and a molecular weight of 918.94 g/mol. Its IUPAC name is [(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate.

Molecular Properties

Compound Name[(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate
PubChem CID170243024
Molecular FormulaC46H66Cl2N5O8P
Molecular Weight918.94 g/mol
Exact Mass917.40
IUPAC Name[(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@H](CCc1ccc2c(N)ncnn12)OC#N)Oc1ccccc1Cl)OCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C46H66Cl2N5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-56-32-40(57-31-37-23-28-44(55-2)42(48)30-37)34-60-62(54,61-45-22-19-18-21-41(45)47)59-33-39(58-35-49)26-24-38-25-27-43-46(50)51-36-52-53(38)43/h18-19,21-23,25,27-28,30,36,39-40H,3-17,20,24,26,29,31-34H2,1-2H3,(H2,50,51,52)/t39-,40+,62?/m0/s1
InChIKeyHBQYPHUHJDGYJT-ZGLLZZNSSA-N
XLogP12.51
TPSA161.68 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.94
LogP ≤ 512.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate?
The IUPAC name of [(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate (CID 170243024) is [(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate.
What is the SMILES notation for [(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate?
The canonical SMILES for [(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC[C@H](CCc1ccc2c(N)ncnn12)OC#N)Oc1ccccc1Cl)OCc1ccc(OC)c(Cl)c1.
What is the InChIKey of [(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate?
The InChIKey is HBQYPHUHJDGYJT-ZGLLZZNSSA-N. The full InChI is InChI=1S/C46H66Cl2N5O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-56-32-40(57-31-37-23-28-44(55-2)42(48)30-37)34-60-62(54,61-45-22-19-18-21-41(45)47)59-33-39(58-35-49)26-24-38-25-27-43-46(50)51-36-52-53(38)43/h18-19,21-23,25,27-28,30,36,39-40H,3-17,20,24,26,29,31-34H2,1-2H3,(H2,50,51,52)/t39-,40+,62?/m0/s1.
What are the key properties of [(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate?
[(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate has a molecular weight of 918.94 g/mol, XLogP of 12.51, 35 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate is sourced from PubChem (CID 170243024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).