6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

Base Information

• Chemical Name: 6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
• CAS No.: 252935-94-7
• Molecular Formula: C20H17Cl2N9O2
• Molecular Weight: 486.31
• DSSTox Substance ID: DTXSID50694251
• Nikkaji Number: J2.624.888D
• Wikidata: Q27075963
• Pharos Ligand ID: M5QLSF4D18NA
• ChEMBL ID: CHEMBL3185148
• Mol file: 252935-94-7.mol

Synonyms:Chir 98014;Chir-98014;Chir98014

Chemical Property of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

Chemical Property:

• PSA: 158.85000
• Density: 1.62
• LogP: 3.99370
• Storage Temp.: -20°C
• Solubility.: insoluble in H2O; insoluble in EtOH; ≥8.1 mg/mL in DMSO with gentle warming
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 485.0882262
• Heavy Atom Count: 33
• Complexity: 645

Purity/Quality:

99%, ^*data from raw suppliers

GSK-3 Inhibitor XXIX, CHIR98014 - CAS 252935-94-7 - Calbiochem ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)C2=NC(=NC=C2N3C=CN=C3)NCCNC4=NC(=C(C=C4)[N+](=O)[O-])N
• Uses: CHIR 98014 has been used for the generation of small molecules neural progenitor cells and differentiation towards motor neurons. It has also been used as a Wnt/β-catenin pharmacological agonist in the cell-conditioned medium to perform chromatin immunoprecipitation (ChIP) studies in HT22 neurons.

Technology Process of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

There total 4 articles about 6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine 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:

1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-imidazolylprop-2-en-1-one (82013-34-1) + (x)C7H8O3S*C8H13N7O2 → N2-(2-(4-(2,4-dichlorophenyl)-5-(1H-imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-5-nitropyridine-2,6-diamine (252935-94-7)

Guidance literature:

With caesium carbonate; In N,N-dimethyl-formamide; at 100 ℃; for 8h;

DOI:10.1021/acs.jmedchem.7b00922

Reference yield:

1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanone (46503-52-0) → N2-(2-(4-(2,4-dichlorophenyl)-5-(1H-imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-5-nitropyridine-2,6-diamine (252935-94-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 9 h / 105 °C

2: caesium carbonate / N,N-dimethyl-formamide / 8 h / 100 °C

With caesium carbonate; In N,N-dimethyl-formamide;

DOI:10.1021/acs.jmedchem.7b00922

Reference yield:

2,2',4'-trichloroacetophenone (4252-78-2) → N2-(2-(4-(2,4-dichlorophenyl)-5-(1H-imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-5-nitropyridine-2,6-diamine (252935-94-7)

Guidance literature:

Multi-step reaction with 3 steps

1: toluene / 2.25 h / 75 °C

2: 9 h / 105 °C

3: caesium carbonate / N,N-dimethyl-formamide / 8 h / 100 °C

With caesium carbonate; In N,N-dimethyl-formamide; toluene;

DOI:10.1021/acs.jmedchem.7b00922

upstream raw materials:

1-(2,4-dichlorophenyl)-3-(dimethylamino)-2-imidazolylprop-2-en-1-one

1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanone

2,2',4'-trichloroacetophenone

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