3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile

C26H21N5O3 — CID 42863134

IUPAC3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCOCCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2cccc3ccccc23)c1=O
InChIInChI=1S/C26H21N5O3/c1-34-13-12-30-25(32)23-24(28-17-29(23)16-19-7-4-6-18(14-19)15-27)31(26(30)33)22-11-5-9-20-8-2-3-10-21(20)22/h2-11,14,17H,12-13,16H2,1H3
InChIKeyRTKYNHUBPTZYIB-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.07
Rot. Bonds6

About 3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile

3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile (PubChem CID 42863134) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile
PubChem CID42863134
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCOCCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2cccc3ccccc23)c1=O
InChIInChI=1S/C26H21N5O3/c1-34-13-12-30-25(32)23-24(28-17-29(23)16-19-7-4-6-18(14-19)15-27)31(26(30)33)22-11-5-9-20-8-2-3-10-21(20)22/h2-11,14,17H,12-13,16H2,1H3
InChIKeyRTKYNHUBPTZYIB-UHFFFAOYSA-N
XLogP3.07
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile with MolForge

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Related Compounds

7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione
CID 46163738
3-[[3-(2-methylphenyl)-1-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863073
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 42862787
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 46060955
1-(2-methoxyethyl)-3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061226
3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062036
1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione
CID 46061102
3-[[3-(2-chlorophenyl)-1-cyclohexyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863114
1-(2-methoxyethyl)-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 42863003
1-(2-methoxyethyl)-7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)purine-2,6-dione
CID 46163831
1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 42862817
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-cyanophenyl)acetamide
CID 4839038

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The IUPAC name of 3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile (CID 42863134) is 3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile is COCCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2cccc3ccccc23)c1=O.
What is the InChIKey of 3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The InChIKey is RTKYNHUBPTZYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-34-13-12-30-25(32)23-24(28-17-29(23)16-19-7-4-6-18(14-19)15-27)31(26(30)33)22-11-5-9-20-8-2-3-10-21(20)22/h2-11,14,17H,12-13,16H2,1H3.
What are the key properties of 3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile has a molecular weight of 451.49 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 42863134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).