Aurora Kinase Inhibitor III

Base Information

• Chemical Name: Aurora Kinase Inhibitor III
• CAS No.: 879127-16-9
• Molecular Formula: C₂₁H₁₈F₃N₅O
• Molecular Weight: 413.402
• Hs Code.: 2933599090
• UNII: E9Q3ZU9CRL
• DSSTox Substance ID: DTXSID20429557
• Nikkaji Number: J2.292.525C
• Wikidata: Q27074626
• Pharos Ligand ID: 2QMSFXKG2SZP
• Metabolomics Workbench ID: 150717
• ChEMBL ID: CHEMBL383899
• Mol file: 879127-16-9.mol

Synonyms:C 1368;C-1368;C1368 cpd

Chemical Property of Aurora Kinase Inhibitor III

Chemical Property:

• PKA: 14.51±0.70(Predicted)
• PSA: 85.66000
• Density: 1.456±0.06 g/cm3(Predicted)
• LogP: 5.47550
• Storage Temp.: 2-8°C
• Solubility.: H2O:
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 413.14634470
• Heavy Atom Count: 30
• Complexity: 586

Purity/Quality:

99%, ^*data from raw suppliers

Cyclopropanecarboxylic acid {3-[4-(3-trifluoromethyl-phenylamino)-pyrimidin-2-ylamino]-phenyl}-amide ≥98% (HPLC), solid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC1C(=O)NC2=CC=CC(=C2)NC3=NC=CC(=N3)NC4=CC=CC(=C4)C(F)(F)F

Technology Process of Aurora Kinase Inhibitor III

There total 5 articles about Aurora Kinase Inhibitor III 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:

N-(3-nitrophenyl) cyclopropanecarboxamide (101946-39-8) → Aurora Kinase inhibitor III (879127-16-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / H₂ / Pd/C / ethanol / 12 h / 20 °C

2: aq. HCl / butan-1-ol / 0.17 h / 160 °C / microwave irradiation

With hydrogenchloride; hydrogen; palladium on activated charcoal; In ethanol; butan-1-ol;

DOI:10.1021/ja0567485

Reference yield:

3-nitro-aniline (99-09-2) → Aurora Kinase inhibitor III (879127-16-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 100 percent / K₂CO₃ / CH₂Cl₂ / 2 h / 20 °C

2: 100 percent / H₂ / Pd/C / ethanol / 12 h / 20 °C

3: aq. HCl / butan-1-ol / 0.17 h / 160 °C / microwave irradiation

With hydrogenchloride; hydrogen; potassium carbonate; palladium on activated charcoal; In ethanol; dichloromethane; butan-1-ol;

DOI:10.1021/ja0567485

Reference yield:

N-(3-aminophenyl)-cyclopropanecarboxamide (879127-21-6) + (2-chloro-pyrimidin-4-yl)-(3-trifluoromethyl-phenyl)-amine (879127-23-8) → Aurora Kinase inhibitor III (879127-16-9)

Guidance literature:

With hydrogenchloride; In butan-1-ol; at 160 ℃; for 0.166667h; microwave irradiation;

DOI:10.1021/ja0567485

upstream raw materials:

N-(3-aminophenyl)-cyclopropanecarboxamide

(2-chloro-pyrimidin-4-yl)-(3-trifluoromethyl-phenyl)-amine

N-(3-nitrophenyl) cyclopropanecarboxamide

3-trifluoromethylaniline

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