MLN0905

Base Information

• Chemical Name: MLN0905
• CAS No.: 1228960-69-7
• Molecular Formula: C24H25F3N6S
• Molecular Weight: 486.56
• Mol file: 1228960-69-7.mol

Synonyms:MLN0905;2-[[5-[3-(Dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydro-9-(trifluoromethyl)- 6H-pyrimido[5,4-d][1]benzazepine-6-thione;PLK1 Inhibitor

Chemical Property of MLN0905

Chemical Property:

• PSA: 105.10000
• Density: 1.37±0.1 g/cm3 (20 oC 760 Torr)
• LogP: 5.12810
• Solubility.: ≥24.35 mg/mL in DMSO

Purity/Quality:

98% min ^*data from raw suppliers

MLN0905 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of MLN0905

There total 8 articles about MLN0905 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: 95.0%

MLN0905 (1228962-19-3) → 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydro-9-(trifluoromethyl)-6H-pyrimido[5,4-d][1]benzazepine-6-thione (1228960-69-7)

Guidance literature:

With sodium hydrogencarbonate; sodium carbonate; In water; ethyl acetate;

Reference yield: 77.0%

9-trifluoromethyl-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepin-6-one (1228961-00-9) → 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydro-9-(trifluoromethyl)-6H-pyrimido[5,4-d][1]benzazepine-6-thione (1228960-69-7)

Guidance literature:

9-trifluoromethyl-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepin-6-one; With pyridine; tetraphosphorus decasulfide; at 50 ℃; for 18h;

With sodium carbonate; In water; at 20 ℃; Product distribution / selectivity;

Reference yield:

di-tert-butyl [(Z)-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)methylylidene]biscarbamate (1351438-89-5) → 2-[[5-[3-(dimethylamino)propyl]-2-methyl-3-pyridinyl]amino]-5,7-dihydro-9-(trifluoromethyl)-6H-pyrimido[5,4-d][1]benzazepine-6-thione (1228960-69-7)

Guidance literature:

Multi-step reaction with 3 steps

1: hydrogenchloride / 1,4-dioxane / 20 °C

2: potassium carbonate / ethanol / 125 °C / Inert atmosphere

3: pyridine; tetraphosphorus decasulfide / 60 °C

With pyridine; hydrogenchloride; tetraphosphorus decasulfide; potassium carbonate; In 1,4-dioxane; ethanol;

DOI:10.1021/jm2011172

upstream raw materials:

MLN₀₉₀₅

9-trifluoromethyl-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepin-6-one

di-tert-butyl [(Z)-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)methylylidene]biscarbamate

C₁₂H₂₁N₅

Refernces

• 1、 -. "5, 7-DIHYDRO- 6H-PYRIMIDO [ 5, 4-D] [ 1 ] BENZAZEPIN-6-THIONES AS PLK INHIBITORS". Page/Page column 82-83. . Retrieved 2010/06/20.