[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite

C33H56N5O4P — CID 167478119

IUPAC[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCCCCOP(O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C33H56N5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-40-43(39)41-27-33(26-34)24-23-31(42-33)29-21-22-30-32(35)36-28-37-38(29)30/h21-22,28,31,39H,2-20,23-25,27H2,1H3,(H2,35,36,37)
InChIKeyHZKAJVKSCQIGPL-UHFFFAOYSA-N
MW617.82 g/mol
LogP9.11
Rot. Bonds25

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite (PubChem CID 167478119) has the molecular formula C33H56N5O4P and a molecular weight of 617.82 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite.

Molecular Properties

Compound Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite
PubChem CID167478119
Molecular FormulaC33H56N5O4P
Molecular Weight617.82 g/mol
Exact Mass617.41
IUPAC Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCCCCOP(O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C33H56N5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-40-43(39)41-27-33(26-34)24-23-31(42-33)29-21-22-30-32(35)36-28-37-38(29)30/h21-22,28,31,39H,2-20,23-25,27H2,1H3,(H2,35,36,37)
InChIKeyHZKAJVKSCQIGPL-UHFFFAOYSA-N
XLogP9.11
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.82
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate
CID 167477529
[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
(Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate
CID 167477946
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 176928997
[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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl hydrogen carbonate;oxolane
CID 169175006
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate
CID 169174649
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate;6-(methoxymethyl)pyridine-3-carbonitrile
CID 167478026
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 1-methylcyclopropane-1-carboxylate;2-methoxypropan-2-ol
CID 169174467
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate
CID 169174945
[(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

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite?
The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite (CID 167478119) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite.
What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite?
The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite is CCCCCCCCCCCCCCCCCCCCCOP(O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1.
What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite?
The InChIKey is HZKAJVKSCQIGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-40-43(39)41-27-33(26-34)24-23-31(42-33)29-21-22-30-32(35)36-28-37-38(29)30/h21-22,28,31,39H,2-20,23-25,27H2,1H3,(H2,35,36,37).
What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite?
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite has a molecular weight of 617.82 g/mol, XLogP of 9.11, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite is sourced from PubChem (CID 167478119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).