2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C19H26ClN5O5S — CID 40942048

IUPAC2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)n(C)c1=O
InChIInChI=1S/C19H26ClN5O5S/c1-22-16-15(17(27)23(2)19(22)28)24(18(20)21-16)10-14(26)25(12-6-4-3-5-7-12)13-8-9-31(29,30)11-13/h12-13H,3-11H2,1-2H3/t13-/m1/s1
InChIKeyMIRMRKRAPTULQS-CYBMUJFWSA-N
MW471.97 g/mol
LogP0.44
Rot. Bonds4

About 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 40942048) has the molecular formula C19H26ClN5O5S and a molecular weight of 471.97 g/mol. Its IUPAC name is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID40942048
Molecular FormulaC19H26ClN5O5S
Molecular Weight471.97 g/mol
Exact Mass471.13
IUPAC Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)n(C)c1=O
InChIInChI=1S/C19H26ClN5O5S/c1-22-16-15(17(27)23(2)19(22)28)24(18(20)21-16)10-14(26)25(12-6-4-3-5-7-12)13-8-9-31(29,30)11-13/h12-13H,3-11H2,1-2H3/t13-/m1/s1
InChIKeyMIRMRKRAPTULQS-CYBMUJFWSA-N
XLogP0.44
TPSA116.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide 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

N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 51727046
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide
CID 51139859
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 8017988
2-(2-chloro-6-oxo-1-pyridinyl)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 75426289
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40919722
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
2-(4-acetylpiperazin-1-yl)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55353747
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40815048
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7987445
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 5012247
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 25324580
2-(7-chloro-4-oxoquinazolin-3-yl)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42922496

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 40942048) is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is Cn1c(=O)c2c(nc(Cl)n2CC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)n(C)c1=O.
What is the InChIKey of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is MIRMRKRAPTULQS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26ClN5O5S/c1-22-16-15(17(27)23(2)19(22)28)24(18(20)21-16)10-14(26)25(12-6-4-3-5-7-12)13-8-9-31(29,30)11-13/h12-13H,3-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 471.97 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 40942048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).