N-Desethyl Sunitinib

Base Information

• Chemical Name: N-Desethyl Sunitinib
• CAS No.: 356068-97-8
• Molecular Formula: C20H23FN4O2
• Molecular Weight: 370.420623
• UNII: 42LJ35612R
• DSSTox Substance ID: DTXSID10437828
• Nikkaji Number: J2.947.837F,J2.774.659D
• Wikidata: Q27258553
• ChEMBL ID: CHEMBL3542344
• Mol file: 356068-97-8.mol

Synonyms:N-desethyl sunitinib;SU 12662;SU-12662;SU12662

Chemical Property of N-Desethyl Sunitinib

Chemical Property:

• Melting Point: 268-270?C
• Boiling Point: 574.4±50.0 °C(Predicted)
• PKA: 11.71±0.20(Predicted)
• PSA: 86.02000
• Density: 1.265±0.06 g/cm3(Predicted)
• LogP: 3.52240
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly, Heated), Methanol (Sparingly)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 370.18050415
• Heavy Atom Count: 27
• Complexity: 597

Purity/Quality:

97% ^*data from raw suppliers

N-Desethyl Sunitinib ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCNCCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C
• Isomeric SMILES: CCNCCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C

Technology Process of N-Desethyl Sunitinib

There total 13 articles about N-Desethyl Sunitinib 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: 74.0%

N-ethylethane-1,2-diamine (110-72-5) + 5-((5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (452105-33-8) → N-desethyl sunitinib (356069-16-4,356068-97-8)

Guidance literature:

5-((5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid; With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 20 ℃; for 2h;

N-ethylethane-1,2-diamine; In N,N-dimethyl-formamide; at -60 - 20 ℃; for 24h;

DOI:10.1002/jlcr.1608

Reference yield: 70.91%

N-ethylethane-1,2-diamine (110-72-5) + 5-((Z)-(5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (356068-93-4) → N-Desethyl Sunitinib (356068-97-8)

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In tetrahydrofuran; at 20 - 30 ℃; for 20h; Inert atmosphere;

Reference yield: 50.0%

N-ethylethane-1,2-diamine (110-72-5) + (Z)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carbonyl chloride (1158560-66-7) → N-Desethyl Sunitinib (356068-97-8)

Guidance literature:

In tetrahydrofuran; at 20 - 50 ℃; for 1h;

DOI:10.1016/j.ejmech.2020.112316

upstream raw materials:

N-ethylethane-1,2-diamine

5-((Z)-(5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

5-fluoroindol-2(3H)-one

5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

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