4-cyano-N-(5-(1-(2-(dimethylamino)acetyl)piperidin-4-yl)-2',3',4',5'-tetrahydro-[1,1'-biphenyl]-2-yl)-1H-imidazole-2-carboxamide

Base Information

• Chemical Name: 4-cyano-N-(5-(1-(2-(dimethylamino)acetyl)piperidin-4-yl)-2',3',4',5'-tetrahydro-[1,1'-biphenyl]-2-yl)-1H-imidazole-2-carboxamide
• CAS No.: 885692-52-4
• Molecular Formula: C26H32N6O2
• Molecular Weight: 460.579
• UNII: YKQ241VJ92
• ChEMBL ID: CHEMBL1908842
• DSSTox Substance ID: DTXSID70237129
• Pharos Ligand ID: FQH7BHHFZ2P5
• Wikidata: Q27887253
• Mol file: 885692-52-4.mol

Synonyms:4-cyano-N-(2-(1-cyclohexen-1-yl)-4-(1-((dimethylamino)acetyl)-4-piperidinyl)phenyl)-1H-imidazole-2-carboxamide;JNJ 28312141;JNJ-28312141;JNJ28312141

Chemical Property of 4-cyano-N-(5-(1-(2-(dimethylamino)acetyl)piperidin-4-yl)-2',3',4',5'-tetrahydro-[1,1'-biphenyl]-2-yl)-1H-imidazole-2-carboxamide

Chemical Property:

• PKA: 7.30±0.10(Predicted)
• PSA: 105.12000
• Density: 1.27±0.1 g/cm3(Predicted)
• LogP: 3.76958
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 460.25867428
• Heavy Atom Count: 34
• Complexity: 809

Purity/Quality:

97% ^*data from raw suppliers

4-Cyano-N-(5-(1-(2-(dimethylamino)acetyl)piperidin-4-yl)-2',3',4',5'-tetrahydro-[1,1'-biphenyl]-2-yl)-1H-imidazole-2-carboxamide 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN(C)CC(=O)N1CCC(CC1)C2=CC(=C(C=C2)NC(=O)C3=NC=C(N3)C#N)C4=CCCCC4

Technology Process of 4-cyano-N-(5-(1-(2-(dimethylamino)acetyl)piperidin-4-yl)-2',3',4',5'-tetrahydro-[1,1'-biphenyl]-2-yl)-1H-imidazole-2-carboxamide

There total 12 articles about 4-cyano-N-(5-(1-(2-(dimethylamino)acetyl)piperidin-4-yl)-2',3',4',5'-tetrahydro-[1,1'-biphenyl]-2-yl)-1H-imidazole-2-carboxamide 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%

4-cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide trifluoroacetic acid salt + N,N-dimethylaminoacetyl chloride hydrochloride (60853-81-8) → JNJ-28312141 (885692-52-4)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 ℃; for 4.66667h;

Reference yield: 70.0%

4-cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide trifluoroacetic acid salt + N,N-dimethylaminoacetyl chloride hydrochloride (60853-81-8) → JNJ-28312141 (885692-52-4) + 4-cyano-1H-imidazole-2-carboxylic acid {2-cyclohex-1-enyl-4-[1-(2-methylamino-acetyl)-piperidin-4-yl]-phenyl}-amide

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 20 ℃; for 2.66667h;

Reference yield: 70.0%

4-cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide trifluoroacetic acid salt + acetic anhydride (108-24-7) → JNJ-28312141 (885692-52-4) + 4-cyano-1H-imidazole-2-carboxylic acid {2-cyclohex-1-enyl-4-[1-(2-methylamino-acetyl)-piperidin-4-yl]-phenyl}-amide

Guidance literature:

4-cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide trifluoroacetic acid salt; N,N-dimethylaminoacetyl chloride hydrochloride; With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 20 ℃; for 2.66667h;

acetic anhydride; In dichloromethane; N,N-dimethyl-formamide; at 20 ℃; for 0.5h;

upstream raw materials:

N,N-dimethylaminoacetyl chloride hydrochloride

acetic anhydride

4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester

tert-butyl 4-(4-aminophenyl)piperidin-1-carboxylate

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