2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide

C26H26ClN5O3 — CID 4012970

IUPAC2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClN5O3/c27-20-12-10-18(11-13-20)14-28-22(33)16-31-25(34)23-24(29-17-32(23)21-8-4-5-9-21)30(26(31)35)15-19-6-2-1-3-7-19/h1-3,6-7,10-13,17,21H,4-5,8-9,14-16H2,(H,28,33)
InChIKeyMJLAWBDJVCKYFX-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.49
Rot. Bonds7

About 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide

2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 4012970) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID4012970
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClN5O3/c27-20-12-10-18(11-13-20)14-28-22(33)16-31-25(34)23-24(29-17-32(23)21-8-4-5-9-21)30(26(31)35)15-19-6-2-1-3-7-19/h1-3,6-7,10-13,17,21H,4-5,8-9,14-16H2,(H,28,33)
InChIKeyMJLAWBDJVCKYFX-UHFFFAOYSA-N
XLogP3.49
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]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

2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 5030904
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 3940386
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 5024108
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 40583570
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 40966801
N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide
CID 26581077
N-[(4-chlorophenyl)methyl]-2-(3-cyclopentyl-2-oxoimidazo[4,5-b]pyridin-1-yl)acetamide
CID 53159382
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 4014759
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 24667191
N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetamide
CID 124831830
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 3365441

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide (CID 4012970) is 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide is O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is MJLAWBDJVCKYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c27-20-12-10-18(11-13-20)14-28-22(33)16-31-25(34)23-24(29-17-32(23)21-8-4-5-9-21)30(26(31)35)15-19-6-2-1-3-7-19/h1-3,6-7,10-13,17,21H,4-5,8-9,14-16H2,(H,28,33).
What are the key properties of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide?
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 491.98 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 4012970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).