2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile

C30H27N5O2 — CID 46061886

IUPAC2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile
SMILESCC(C)c1ccc(-n2c(=O)n(CCc3ccccc3)c(=O)c3c2ncn3Cc2ccccc2C#N)cc1
InChIInChI=1S/C30H27N5O2/c1-21(2)23-12-14-26(15-13-23)35-28-27(33(20-32-28)19-25-11-7-6-10-24(25)18-31)29(36)34(30(35)37)17-16-22-8-4-3-5-9-22/h3-15,20-21H,16-17,19H2,1-2H3
InChIKeyQZRCYOJGEZVJGW-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.63
Rot. Bonds7

About 2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile

2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile (PubChem CID 46061886) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile
PubChem CID46061886
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC Name2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile
SMILESCC(C)c1ccc(-n2c(=O)n(CCc3ccccc3)c(=O)c3c2ncn3Cc2ccccc2C#N)cc1
InChIInChI=1S/C30H27N5O2/c1-21(2)23-12-14-26(15-13-23)35-28-27(33(20-32-28)19-25-11-7-6-10-24(25)18-31)29(36)34(30(35)37)17-16-22-8-4-3-5-9-22/h3-15,20-21H,16-17,19H2,1-2H3
InChIKeyQZRCYOJGEZVJGW-UHFFFAOYSA-N
XLogP4.63
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile
CID 46062062
7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46061553
2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863097
1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46047611
2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile
CID 46061944
2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062012
7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047594
1-benzyl-3-(4-chlorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061492
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione
CID 46062241
2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863091
1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46062109
3-(4-chlorophenyl)-1-(3-methylbutyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46047294

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile (CID 46061886) is 2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile is CC(C)c1ccc(-n2c(=O)n(CCc3ccccc3)c(=O)c3c2ncn3Cc2ccccc2C#N)cc1.
What is the InChIKey of 2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile?
The InChIKey is QZRCYOJGEZVJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-21(2)23-12-14-26(15-13-23)35-28-27(33(20-32-28)19-25-11-7-6-10-24(25)18-31)29(36)34(30(35)37)17-16-22-8-4-3-5-9-22/h3-15,20-21H,16-17,19H2,1-2H3.
What are the key properties of 2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile?
2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile has a molecular weight of 489.58 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 46061886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).