N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-diamine

Base Information

• Chemical Name: N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-diamine
• CAS No.: 556813-39-9
• Molecular Formula: C20H17Cl2N9O2
• Molecular Weight: 486.32
• European Community (EC) Number: 809-307-1
• DSSTox Substance ID: DTXSID90433308
• Wikidata: Q72467477
• Pharos Ligand ID: MLNQNK6UK2TN
• ChEMBL ID: CHEMBL1080901
• Mol file: 556813-39-9.mol

Synonyms:556813-39-9;N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-diamine;CHIR-98024;CT-98024;CHIR 98024;6-N-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine;CHEMBL1080901;N6-[2-[[4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]-3-nitro-2,6-pyridinediamine;D0Q3KS;SCHEMBL4394521;DTXSID90433308;BCP13710;EX-A3193;BDBM50313013;AKOS016011284;AC-35326;AS-56196;CT 98024;HY-107815;CS-0030691;FT-0664506;C75613;A870135;J-015916;{2-[(6-amino-5-nitro(2-pyridyl))amino]ethyl}[4-(2,4-dichlorophenyl)-5-imidazolyl-pyrimidin-2-yl]amine;{2-[(6-amino-5-nitro(2-pyridyl))amino]ethyl}[4-(2,4-dichlorophenyl)-5-imidazolylpyrimidin-2-yl]amine;N2-(2-(4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-ylamino)ethyl)-5-nitropyridine-2,6-diamine

Chemical Property of N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-diamine

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 192-196°C
• Boiling Point: 838.987°C at 760 mmHg
• PKA: 10.98±0.10(Predicted)
• Flash Point: 461.203°C
• PSA: 163.25000
• Density: 1.574g/cm³
• LogP: 5.50030
• Storage Temp.: Refrigerator
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 4
• 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

CHIR-98014 ^*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=C2C3=NC=CN3)NCCNC4=NC(=C(C=C4)[N+](=O)[O-])N
• Uses: A glycogen synthase kinase-3 (GSK-3) ed tau phosphorylation (Ser396) in the cortex and hippocampus. osteoporosis, and bipolar mood disorder.

Technology Process of N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-diamine

There total 5 articles about N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-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: 70.0%

N-[2-(6-amino-5-nitropyridin-2-ylamino)ethyl]guanidine + 1-(2,4-dichlorophenyl)-3-dimethylamino-2-(1H-imidazol-2-yl)prop-2-en-1-one (252950-15-5) → CHIR 98014 (556813-39-9)

Guidance literature:

With sodium ethanolate; In ethanol; at 75 - 80 ℃; for 2.5h;

DOI:10.1021/acs.jmedchem.7b00922

Reference yield:

2-(2-aminoethyl)amino-6-amino-5-nitropyridine (252944-01-7) → CHIR 98014 (556813-39-9)

Guidance literature:

Multi-step reaction with 2 steps

1: acetonitrile / 24 h / 75 - 80 °C

2: sodium ethanolate / ethanol / 2.5 h / 75 - 80 °C

With sodium ethanolate; In ethanol; acetonitrile;

DOI:10.1021/acs.jmedchem.7b00922

Reference yield:

1-(2,4-dichlorophenyl)-2-imidazolylethan-1-one (252950-14-4) → CHIR 98014 (556813-39-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 2.5 h / 70 - 75 °C

2: sodium ethanolate / ethanol / 2.5 h / 75 - 80 °C

With sodium ethanolate; In ethanol;

DOI:10.1021/acs.jmedchem.7b00922

upstream raw materials:

2-(2-aminoethyl)amino-6-amino-5-nitropyridine

1-(2,4-dichlorophenyl)-2-imidazolylethan-1-one

1-(2,4-dichlorophenyl)-3-dimethylamino-2-(1H-imidazol-2-yl)prop-2-en-1-one

2,4-dichlorobenzoyl chloride

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