methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate

C26H21N5O3 — CID 11619341

IUPACmethyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnn23)c1
InChIInChI=1S/C26H21N5O3/c1-33-26(32)20-11-5-10-19(13-20)25-30-22(23-24(27)28-16-29-31(23)25)18-9-6-12-21(14-18)34-15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H2,27,28,29)
InChIKeyWQWKLPUOINHGLM-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.41
Rot. Bonds6

About methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate

methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate (PubChem CID 11619341) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate
PubChem CID11619341
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Namemethyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnn23)c1
InChIInChI=1S/C26H21N5O3/c1-33-26(32)20-11-5-10-19(13-20)25-30-22(23-24(27)28-16-29-31(23)25)18-9-6-12-21(14-18)34-15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H2,27,28,29)
InChIKeyWQWKLPUOINHGLM-UHFFFAOYSA-N
XLogP4.41
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate with MolForge

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Related Compounds

3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclopentane-1-carboxamide
CID 11640783
7-(3-aminocyclopentyl)-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
CID 11711067
[3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclopentyl]methanol
CID 11640272
7-[3-(azetidin-1-ylmethyl)cyclopentyl]-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
CID 11669672
methyl 2-amino-5-(3-phenylmethoxyphenyl)pyridine-4-carboxylate
CID 172649588
methyl 2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 169498475
methyl 3-(phenylmethoxymethoxy)benzoate
CID 175253615
4-[4-amino-7-(3-cyanophenyl)imidazo[5,1-f][1,2,4]triazin-5-yl]benzamide
CID 145011141
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate
CID 59852728
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
N-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide
CID 11213548

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate?
The IUPAC name of methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate (CID 11619341) is methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate.
What is the SMILES notation for methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate?
The canonical SMILES for methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate is COC(=O)c1cccc(-c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnn23)c1.
What is the InChIKey of methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate?
The InChIKey is WQWKLPUOINHGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-33-26(32)20-11-5-10-19(13-20)25-30-22(23-24(27)28-16-29-31(23)25)18-9-6-12-21(14-18)34-15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H2,27,28,29).
What are the key properties of methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate?
methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate has a molecular weight of 451.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]benzoate is sourced from PubChem (CID 11619341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).