2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile

C24H17N5O3 — CID 46061944

IUPAC2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cnc2c1c(=O)n(Cc1ccco1)c(=O)n2-c1ccccc1
InChIInChI=1S/C24H17N5O3/c25-13-17-7-4-5-8-18(17)14-27-16-26-22-21(27)23(30)28(15-20-11-6-12-32-20)24(31)29(22)19-9-2-1-3-10-19/h1-12,16H,14-15H2
InChIKeyFNOJYKUICPWZGS-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.91
Rot. Bonds5

About 2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile

2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile (PubChem CID 46061944) has the molecular formula C24H17N5O3 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile
PubChem CID46061944
Molecular FormulaC24H17N5O3
Molecular Weight423.43 g/mol
Exact Mass423.13
IUPAC Name2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cnc2c1c(=O)n(Cc1ccco1)c(=O)n2-c1ccccc1
InChIInChI=1S/C24H17N5O3/c25-13-17-7-4-5-8-18(17)14-27-16-26-22-21(27)23(30)28(15-20-11-6-12-32-20)24(31)29(22)19-9-2-1-3-10-19/h1-12,16H,14-15H2
InChIKeyFNOJYKUICPWZGS-UHFFFAOYSA-N
XLogP2.91
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863097
7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060706
2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile
CID 46062062
2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863091
2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile
CID 46061886
7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)purine-2,6-dione
CID 46061787
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione
CID 46061012
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46163620
2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile
CID 46061878
2-[[3-(2-methoxyphenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062012
1-benzyl-3-(4-chlorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061492
3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione
CID 51929548

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile?
The IUPAC name of 2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile (CID 46061944) is 2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1cnc2c1c(=O)n(Cc1ccco1)c(=O)n2-c1ccccc1.
What is the InChIKey of 2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile?
The InChIKey is FNOJYKUICPWZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O3/c25-13-17-7-4-5-8-18(17)14-27-16-26-22-21(27)23(30)28(15-20-11-6-12-32-20)24(31)29(22)19-9-2-1-3-10-19/h1-12,16H,14-15H2.
What are the key properties of 2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile?
2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile has a molecular weight of 423.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(furan-2-ylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 46061944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).