2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide

C17H17ClFN5O3 — CID 8018077

IUPAC2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(F)c1)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H17ClFN5O3/c1-21(8-10-5-4-6-11(19)7-10)12(25)9-24-13-14(20-16(24)18)22(2)17(27)23(3)15(13)26/h4-7H,8-9H2,1-3H3
InChIKeyRKCBKVNAELUNOR-UHFFFAOYSA-N
MW393.81 g/mol
LogP0.88
Rot. Bonds4

About 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 8018077) has the molecular formula C17H17ClFN5O3 and a molecular weight of 393.81 g/mol. Its IUPAC name is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
PubChem CID8018077
Molecular FormulaC17H17ClFN5O3
Molecular Weight393.81 g/mol
Exact Mass393.10
IUPAC Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(F)c1)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H17ClFN5O3/c1-21(8-10-5-4-6-11(19)7-10)12(25)9-24-13-14(20-16(24)18)22(2)17(27)23(3)15(13)26/h4-7H,8-9H2,1-3H3
InChIKeyRKCBKVNAELUNOR-UHFFFAOYSA-N
XLogP0.88
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide 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-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 8870981
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
CID 26893063
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
8-chloro-7-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 24617825
N-[(3-fluorophenyl)methyl]-N-methyl-2-(9-oxoacridin-10-yl)acetamide
CID 18144983
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16535012
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
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-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 8017988
2-(1,3-dioxoisoindol-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 26292160

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide (CID 8018077) is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide is CN(Cc1cccc(F)c1)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is RKCBKVNAELUNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O3/c1-21(8-10-5-4-6-11(19)7-10)12(25)9-24-13-14(20-16(24)18)22(2)17(27)23(3)15(13)26/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 393.81 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 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-[(3-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 8018077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).