N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide

C31H28ClN5O4S — CID 10326263

IUPACN-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nc(S(=O)(=O)c2ccc(Cl)cc2)c2ncn(C3CC(COCc4ccccc4)C3)c2n1
InChIInChI=1S/C31H28ClN5O4S/c32-24-11-13-26(14-12-24)42(39,40)30-28-29(35-31(36-30)34-27(38)17-21-7-3-1-4-8-21)37(20-33-28)25-15-23(16-25)19-41-18-22-9-5-2-6-10-22/h1-14,20,23,25H,15-19H2,(H,34,35,36,38)
InChIKeyADZJPQPPDHJKQW-UHFFFAOYSA-N
MW602.12 g/mol
LogP5.66
Rot. Bonds10

About N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide

N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide (PubChem CID 10326263) has the molecular formula C31H28ClN5O4S and a molecular weight of 602.12 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide
PubChem CID10326263
Molecular FormulaC31H28ClN5O4S
Molecular Weight602.12 g/mol
Exact Mass601.16
IUPAC NameN-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nc(S(=O)(=O)c2ccc(Cl)cc2)c2ncn(C3CC(COCc4ccccc4)C3)c2n1
InChIInChI=1S/C31H28ClN5O4S/c32-24-11-13-26(14-12-24)42(39,40)30-28-29(35-31(36-30)34-27(38)17-21-7-3-1-4-8-21)37(20-33-28)25-15-23(16-25)19-41-18-22-9-5-2-6-10-22/h1-14,20,23,25H,15-19H2,(H,34,35,36,38)
InChIKeyADZJPQPPDHJKQW-UHFFFAOYSA-N
XLogP5.66
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.12
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide?
The IUPAC name of N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide (CID 10326263) is N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nc(S(=O)(=O)c2ccc(Cl)cc2)c2ncn(C3CC(COCc4ccccc4)C3)c2n1.
What is the InChIKey of N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide?
The InChIKey is ADZJPQPPDHJKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O4S/c32-24-11-13-26(14-12-24)42(39,40)30-28-29(35-31(36-30)34-27(38)17-21-7-3-1-4-8-21)37(20-33-28)25-15-23(16-25)19-41-18-22-9-5-2-6-10-22/h1-14,20,23,25H,15-19H2,(H,34,35,36,38).
What are the key properties of N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide?
N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide has a molecular weight of 602.12 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chlorophenyl)sulfonyl-9-[3-(phenylmethoxymethyl)cyclobutyl]purin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 10326263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).