2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide

Base Information

• Chemical Name: 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide
• CAS No.: 148672-13-3
• Molecular Formula: C29H31 N5 O3
• Molecular Weight: 497.597
• UNII: 2LLH6CEB40
• DSSTox Substance ID: DTXSID90164044
• Nikkaji Number: J607.522C
• Wikipedia: GR-127935
• Wikidata: Q5514387
• Pharos Ligand ID: WAV45TUH9NQU
• Metabolomics Workbench ID: 63158
• ChEMBL ID: CHEMBL15928
• Mol file: 148672-13-3.mol

Synonyms:(1,1'-biphenyl)-4-carboxamide, N-(4-methoxy-3-(4-methyl-1-piperazinyl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-;2'-methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide;GR 127935;GR-127935

Chemical Property of 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: 12.55±0.70(Predicted)
• Flash Point: °C
• PSA: 83.73000
• Density: 1.219g/cm³
• LogP: 5.10900
• Storage Temp.: 2-8°C
• Solubility.: H2O: 14 mg/mL, soluble
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 497.24268987
• Heavy Atom Count: 37
• Complexity: 739

Purity/Quality:

99%, ^*data from raw suppliers

GR 127935 hydrochloride hydrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C
• Uses: GR 127935 Hydrochloride Hydrate is a 5-HT1B/1D antagonist used in the treatment of depression and anxiety affecting serotonin levels.

Technology Process of 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide

There total 4 articles about 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 70.0%

3-(4'-bromo-3'-methylphenyl)-5-methyl-1,2,4-oxadiazole (148672-39-3) + [4-({[4-(methyloxy)-3-(4-methyl-1-piperazinyl)phenyl]amino}carbonyl)phenyl]boronic acid (148547-21-1) → N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-carboxamide (148672-13-3)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In 1,2-dimethoxyethane; water;

DOI:10.1021/jm00041a001

Reference yield: 18.0%

3-(4'-bromo-3'-methylphenyl)-5-methyl-1,2,4-oxadiazole (148672-39-3) + [4-({[4-(methyloxy)-3-(4-methyl-1-piperazinyl)phenyl]amino}carbonyl)phenyl]boronic acid (148547-21-1) → N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-carboxamide (148672-13-3) + N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]-2'-methyl-4'-(aminocarbonyl)[1,1'-biphenyl]-4-carboxamide (691846-63-6)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In water; N,N-dimethyl-formamide; for 24h; Heating;

DOI:10.1021/jm990397l

Reference yield:

4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-phenyl]-benzamide (148546-79-6) → N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-carboxamide (148672-13-3)

Guidance literature:

Multi-step reaction with 2 steps

1: B(O-i-Pr)3; n-BuLi / -78 - 20 °C

2: 18 percent / Na₂CO₃; Pd(PPh₃)4 / dimethylformamide; H₂O / 24 h / Heating

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; n-butyllithium; Triisopropyl borate; sodium carbonate; In water; N,N-dimethyl-formamide; 1: Substitution / 2: Substitution;

DOI:10.1021/jm990397l

upstream raw materials:

3-(4'-bromo-3'-methylphenyl)-5-methyl-1,2,4-oxadiazole

[4-({[4-(methyloxy)-3-(4-methyl-1-piperazinyl)phenyl]amino}carbonyl)phenyl]boronic acid

4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-phenyl]-benzamide

Downstream raw materials:

4'-carbamimidoyl-2'-methyl-biphenyl-4-carboxylic acid [4-methoxy-3-(4-methyl-piperazin-1-yl)-phenyl]-amide

N-[4-Hydroxy-3-(4-methyl-1-piperazinyl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-carboxamide

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