2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide

C16H22ClN5O3 — CID 51139859

IUPAC2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)NC2CCCCCC2)n(C)c1=O
InChIInChI=1S/C16H22ClN5O3/c1-20-13-12(14(24)21(2)16(20)25)22(15(17)19-13)9-11(23)18-10-7-5-3-4-6-8-10/h10H,3-9H2,1-2H3,(H,18,23)
InChIKeyVVWBISPMJZLYKS-UHFFFAOYSA-N
MW367.84 g/mol
LogP0.93
Rot. Bonds3

About 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide (PubChem CID 51139859) has the molecular formula C16H22ClN5O3 and a molecular weight of 367.84 g/mol. Its IUPAC name is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide
PubChem CID51139859
Molecular FormulaC16H22ClN5O3
Molecular Weight367.84 g/mol
Exact Mass367.14
IUPAC Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)NC2CCCCCC2)n(C)c1=O
InChIInChI=1S/C16H22ClN5O3/c1-20-13-12(14(24)21(2)16(20)25)22(15(17)19-13)9-11(23)18-10-7-5-3-4-6-8-10/h10H,3-9H2,1-2H3,(H,18,23)
InChIKeyVVWBISPMJZLYKS-UHFFFAOYSA-N
XLogP0.93
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(cyclopentylcarbamoyl)acetamide
CID 8018000
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11920990
N-cyclopentyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1071246
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide
CID 1173813
N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2513556
N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide
CID 1261825
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40942048
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 26761255
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-octan-2-yl]acetamide
CID 9201830
2-[7-(4-chlorophenyl)-1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-cycloheptylacetamide
CID 53116238
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide?
The IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide (CID 51139859) is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide.
What is the SMILES notation for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide?
The canonical SMILES for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide is Cn1c(=O)c2c(nc(Cl)n2CC(=O)NC2CCCCCC2)n(C)c1=O.
What is the InChIKey of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide?
The InChIKey is VVWBISPMJZLYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O3/c1-20-13-12(14(24)21(2)16(20)25)22(15(17)19-13)9-11(23)18-10-7-5-3-4-6-8-10/h10H,3-9H2,1-2H3,(H,18,23).
What are the key properties of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide?
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide has a molecular weight of 367.84 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide is sourced from PubChem (CID 51139859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).