2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide

C17H15ClN6O3 — CID 8870939

IUPAC2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)Nc2ccc(CC#N)cc2)n(C)c1=O
InChIInChI=1S/C17H15ClN6O3/c1-22-14-13(15(26)23(2)17(22)27)24(16(18)21-14)9-12(25)20-11-5-3-10(4-6-11)7-8-19/h3-6H,7,9H2,1-2H3,(H,20,25)
InChIKeyZWGZEPDSHADHEQ-UHFFFAOYSA-N
MW386.80 g/mol
LogP0.79
Rot. Bonds4

About 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide (PubChem CID 8870939) has the molecular formula C17H15ClN6O3 and a molecular weight of 386.80 g/mol. Its IUPAC name is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide
PubChem CID8870939
Molecular FormulaC17H15ClN6O3
Molecular Weight386.80 g/mol
Exact Mass386.09
IUPAC Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)Nc2ccc(CC#N)cc2)n(C)c1=O
InChIInChI=1S/C17H15ClN6O3/c1-22-14-13(15(26)23(2)17(22)27)24(16(18)21-14)9-12(25)20-11-5-3-10(4-6-11)7-8-19/h3-6H,7,9H2,1-2H3,(H,20,25)
InChIKeyZWGZEPDSHADHEQ-UHFFFAOYSA-N
XLogP0.79
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8018118
N-(2-acetylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8017989
3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide
CID 9201799
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 8018124
dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate
CID 159420725
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 9201795
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2513556
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 78760067
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide
CID 51139859
N-(4-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 743810

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide?
The IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide (CID 8870939) is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide.
What is the SMILES notation for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide?
The canonical SMILES for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide is Cn1c(=O)c2c(nc(Cl)n2CC(=O)Nc2ccc(CC#N)cc2)n(C)c1=O.
What is the InChIKey of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide?
The InChIKey is ZWGZEPDSHADHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O3/c1-22-14-13(15(26)23(2)17(22)27)24(16(18)21-14)9-12(25)20-11-5-3-10(4-6-11)7-8-19/h3-6H,7,9H2,1-2H3,(H,20,25).
What are the key properties of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide?
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide has a molecular weight of 386.80 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide is sourced from PubChem (CID 8870939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).