3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile

C22H19N5O4 — CID 163887602

IUPAC3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile
SMILESN#Cc1cccc(Oc2nc3[nH]c(=O)n(CCCO)c(=O)c3n2Cc2ccccc2)c1
InChIInChI=1S/C22H19N5O4/c23-13-16-8-4-9-17(12-16)31-22-25-19-18(27(22)14-15-6-2-1-3-7-15)20(29)26(10-5-11-28)21(30)24-19/h1-4,6-9,12,28H,5,10-11,14H2,(H,24,30)
InChIKeyPYTOXAXNKDXUAQ-UHFFFAOYSA-N
MW417.43 g/mol
LogP1.98
Rot. Bonds7

About 3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile

3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile (PubChem CID 163887602) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile
PubChem CID163887602
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile
SMILESN#Cc1cccc(Oc2nc3[nH]c(=O)n(CCCO)c(=O)c3n2Cc2ccccc2)c1
InChIInChI=1S/C22H19N5O4/c23-13-16-8-4-9-17(12-16)31-22-25-19-18(27(22)14-15-6-2-1-3-7-15)20(29)26(10-5-11-28)21(30)24-19/h1-4,6-9,12,28H,5,10-11,14H2,(H,24,30)
InChIKeyPYTOXAXNKDXUAQ-UHFFFAOYSA-N
XLogP1.98
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile 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

8-(3-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1-propyl-3H-purine-2,6-dione
CID 135269342
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
3-[[7-benzyl-1-(3-hydroxypropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]oxy]benzonitrile
CID 129112978
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757
7-benzyl-8-methyl-1-(2-phenylethyl)-3H-purine-2,6-dione
CID 91806342
8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 162570477
2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile
CID 90402935
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403115
1-(3-hydroxypropyl)-7-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90440922
7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione
CID 144707260
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-cyanophenyl)acetamide
CID 4839038
7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402645

Frequently Asked Questions

What is the IUPAC name of 3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile?
The IUPAC name of 3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile (CID 163887602) is 3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile is N#Cc1cccc(Oc2nc3[nH]c(=O)n(CCCO)c(=O)c3n2Cc2ccccc2)c1.
What is the InChIKey of 3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile?
The InChIKey is PYTOXAXNKDXUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c23-13-16-8-4-9-17(12-16)31-22-25-19-18(27(22)14-15-6-2-1-3-7-15)20(29)26(10-5-11-28)21(30)24-19/h1-4,6-9,12,28H,5,10-11,14H2,(H,24,30).
What are the key properties of 3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile?
3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile has a molecular weight of 417.43 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-benzyl-1-(3-hydroxypropyl)-2,6-dioxo-3H-purin-8-yl]oxy]benzonitrile is sourced from PubChem (CID 163887602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).