[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate

C18H18FN5O4 — CID 77450277

IUPAC[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESCC1(F)CC(COC(=O)c2ccccc2)OC1(O)c1cnc2c(N)ncnn12
InChIInChI=1S/C18H18FN5O4/c1-17(19)7-12(9-27-16(25)11-5-3-2-4-6-11)28-18(17,26)13-8-21-15-14(20)22-10-23-24(13)15/h2-6,8,10,12,26H,7,9H2,1H3,(H2,20,22,23)
InChIKeyYYPKTUIPMVFTDC-UHFFFAOYSA-N
MW387.37 g/mol
LogP1.23
Rot. Bonds4

About [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate

[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 77450277) has the molecular formula C18H18FN5O4 and a molecular weight of 387.37 g/mol. Its IUPAC name is [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
PubChem CID77450277
Molecular FormulaC18H18FN5O4
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESCC1(F)CC(COC(=O)c2ccccc2)OC1(O)c1cnc2c(N)ncnn12
InChIInChI=1S/C18H18FN5O4/c1-17(19)7-12(9-27-16(25)11-5-3-2-4-6-11)28-18(17,26)13-8-21-15-14(20)22-10-23-24(13)15/h2-6,8,10,12,26H,7,9H2,1H3,(H2,20,22,23)
InChIKeyYYPKTUIPMVFTDC-UHFFFAOYSA-N
XLogP1.23
TPSA124.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate (CID 77450277) is [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate is CC1(F)CC(COC(=O)c2ccccc2)OC1(O)c1cnc2c(N)ncnn12.
What is the InChIKey of [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is YYPKTUIPMVFTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O4/c1-17(19)7-12(9-27-16(25)11-5-3-2-4-6-11)28-18(17,26)13-8-21-15-14(20)22-10-23-24(13)15/h2-6,8,10,12,26H,7,9H2,1H3,(H2,20,22,23).
What are the key properties of [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 387.37 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 77450277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).