ChemDiv3_011546
TL;DR: ChemDiv3_011546 (CAS 863453-14-9) is a chemical compound with molecular formula C20H22FN7O3S and molecular weight 459.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate
Also Known As: ChemDiv3_011546, IDI1_029104, BRD-K02528671-001-01-9, F0682-0232, ethyl 4-[2-({3-[(4-fluorophenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}sulfanyl)acetyl]piperazine-1-carboxylate
| Molecular Formula | C20H22FN7O3S |
|---|---|
| Molecular Weight | 459.15 g/mol |
| LogP | 1.8015 |
| Topological Polar Surface Area | 106.34 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 459.1489 |
| Heavy Atoms | 32 |
| Complexity | 1100.2714 |
Chemical Identifiers
| CAS Number | 863453-14-9 |
|---|---|
| SMILES | CCOC(=O)N1CCN(CC1)C(=O)CSC2=NC=NC3=C2N=NN3CC4=CC=C(C=C4)F |
Product Overview
ChemDiv3_011546 (CAS 863453-14-9), with molecular formula C20H22FN7O3S and molecular weight 459.15 g/mol. IUPAC: ethyl 4-[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]piperazine-1-carboxylate.
Chemical Property Profile of ChemDiv3_011546
Property Insights of ChemDiv3_011546
The XLogP value of 1.8015 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv3_011546. The TPSA of 106.34 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv3_011546. Following Lipinski's Rule of Five, ChemDiv3_011546 has 0 hydrogen bond donor(s) and 8 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 ChemDiv3_011546?
The CAS number of ChemDiv3_011546 is 863453-14-9.
What is the molecular formula of ChemDiv3_011546?
The molecular formula of ChemDiv3_011546 is C20H22FN7O3S.
What is the molecular weight of ChemDiv3_011546?
The molecular weight of ChemDiv3_011546 is 459.15 g/mol.
Where can I buy ChemDiv3_011546?
You can request a quote for ChemDiv3_011546 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_011546?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_011546 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.