7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione
TL;DR: 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione (CAS 536719-40-1) is a chemical compound with molecular formula C21H26ClN5O2S and molecular weight 447.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione
Also Known As: 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione, 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione, 7-(4-chlorobenzyl)-1,3-dimethyl-8-{[2-(1-piperidinyl)ethyl]thio}-3,7-dihydro-1H-purine-2,6-dione, 7-(4-chlorobenzyl)-1,3-dimethyl-8-{[2-(piperidin-1-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione, 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-{[2-(piperidin-1-yl)ethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
| Molecular Formula | C21H26ClN5O2S |
|---|---|
| Molecular Weight | 447.15 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 87.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 447.14957 |
| Heavy Atoms | 30 |
| Complexity | 627.0 |
Chemical Identifiers
| CAS Number | 536719-40-1 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCN3CCCCC3)CC4=CC=C(C=C4)Cl |
| InChIKey | JITKPWYHHRRNRD-UHFFFAOYSA-N |
Product Overview
7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione (CAS 536719-40-1), with molecular formula C21H26ClN5O2S and molecular weight 447.15 g/mol. IUPAC: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione.
Chemical Property Profile of 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione
Property Insights of 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione
The XLogP value of 3.5 indicates that 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione. Following Lipinski's Rule of Five, 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione?
The CAS number of 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione is 536719-40-1.
What is the molecular formula of 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione?
The molecular formula of 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione is C21H26ClN5O2S.
What is the molecular weight of 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione?
The molecular weight of 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione is 447.15 g/mol.
Where can I buy 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione?
You can request a quote for 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione?
Yes, KEHONG BIO provides custom synthesis services for 7-(4-chlorobenzyl)-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.