J8E5Wyt49A
TL;DR: J8E5Wyt49A (CAS 257300-89-3) is a chemical compound with molecular formula C32H36ClN9O4S and molecular weight 677.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-(2-chloroethylsulfanyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide
Also Known As: PNU-193821 free base, J1.373.242F, 1H-Pyrrole-2-carboxamide, N-(5-(((3-amino-3-iminopropyl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)-4-(((4-((3-(4-((2-chloroethyl)thio)phenyl)-1-oxo-2-propen-1-yl)amino)-1-methyl-1H-pyrrol-2-yl)carbonyl)amino)-1-methyl-, 1H-Pyrrole-2-carboxamide, N-(5-(((3-amino-3-iminopropyl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)-4-(((4-((3-(4-((2-chloroethyl)thio)phenyl)-1-oxo-2-propenyl)amino)-1-methyl-1H-pyrrol-2-yl)carbonyl)amino)-1-methyl-, N-(5-(((3-Amino-3-iminopropyl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)-4-(((4-((3-(4-((2-chloroethyl)thio)phenyl)-1-oxo-2-propen-1-yl)amino)-1-methyl-1H-pyrrol-2-yl)carbonyl)amino)-1-methyl-1H-pyrrole-2-carboxamide
| Molecular Formula | C32H36ClN9O4S |
|---|---|
| Molecular Weight | 677.23 g/mol |
| LogP | 4.24537 |
| Topological Polar Surface Area | 181.06 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 14 |
| Exact Mass | 677.2299 |
| Heavy Atoms | 47 |
| Complexity | 1821.6891 |
Chemical Identifiers
| CAS Number | 257300-89-3 |
|---|---|
| SMILES | CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC(=O)/C=C/C4=CC=C(C=C4)SCCCl |
Product Overview
J8E5Wyt49A (CAS 257300-89-3), with molecular formula C32H36ClN9O4S and molecular weight 677.23 g/mol. IUPAC: N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-(2-chloroethylsulfanyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide.
Chemical Property Profile of J8E5Wyt49A
Property Insights of J8E5Wyt49A
The XLogP value of 4.24537 indicates that J8E5Wyt49A is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 181.06 Ų indicates high polarity, suggesting J8E5Wyt49A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, J8E5Wyt49A has 6 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of J8E5Wyt49A?
The CAS number of J8E5Wyt49A is 257300-89-3.
What is the molecular formula of J8E5Wyt49A?
The molecular formula of J8E5Wyt49A is C32H36ClN9O4S.
What is the molecular weight of J8E5Wyt49A?
The molecular weight of J8E5Wyt49A is 677.23 g/mol.
Where can I buy J8E5Wyt49A?
You can request a quote for J8E5Wyt49A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for J8E5Wyt49A?
Yes, KEHONG BIO provides custom synthesis services for J8E5Wyt49A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.