4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile

C22H19N5O2 — CID 4878838

IUPAC4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile
SMILESCCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H19N5O2/c1-2-12-26-18-20(24-19(26)17-10-8-15(13-23)9-11-17)27(22(29)25-21(18)28)14-16-6-4-3-5-7-16/h3-11H,2,12,14H2,1H3,(H,25,28,29)
InChIKeyTZWWBPRPBZHKJP-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.88
Rot. Bonds5

About 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile

4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile (PubChem CID 4878838) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile
PubChem CID4878838
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile
SMILESCCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H19N5O2/c1-2-12-26-18-20(24-19(26)17-10-8-15(13-23)9-11-17)27(22(29)25-21(18)28)14-16-6-4-3-5-7-16/h3-11H,2,12,14H2,1H3,(H,25,28,29)
InChIKeyTZWWBPRPBZHKJP-UHFFFAOYSA-N
XLogP2.88
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile
CID 41106717
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3428344
N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
CID 39904062
4-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]benzonitrile
CID 4792250
3-benzyl-8-(4-ethylphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083552
3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083551
7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione
CID 2999237
3-benzyl-8-(4-methoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 25341710
3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione
CID 3879767
3-benzyl-8-methyl-7H-purine-2,6-dione
CID 69118502
7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione
CID 166350399
3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
CID 4962825

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile?
The IUPAC name of 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile (CID 4878838) is 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile.
What is the SMILES notation for 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile?
The canonical SMILES for 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile is CCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile?
The InChIKey is TZWWBPRPBZHKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-2-12-26-18-20(24-19(26)17-10-8-15(13-23)9-11-17)27(22(29)25-21(18)28)14-16-6-4-3-5-7-16/h3-11H,2,12,14H2,1H3,(H,25,28,29).
What are the key properties of 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile?
4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile has a molecular weight of 385.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile is sourced from PubChem (CID 4878838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).