N-(1-(2,2-Difluoro-2-(4-(trifluoromethyl)phenyl)ethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Base Information

• Chemical Name: N-(1-(2,2-Difluoro-2-(4-(trifluoromethyl)phenyl)ethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• CAS No.: 913574-42-2
• Molecular Formula: C₁₉H₁₉F₅N₆
• Molecular Weight: 426.392
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60474788
• Wikidata: Q72464384
• Mol file: 913574-42-2.mol

Synonyms:913574-42-2;N-(1-(2,2-Difluoro-2-(4-(trifluoromethyl)phenyl)ethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;CID 11959514;N-[1-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(1-(2,2-Difluoro-2-(4-(trifluoromethyl)phenyl)ethyl)-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;n-(1-{2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine;SCHEMBL4310737;DTXSID60474788;GXJBVCKDEHELEL-UHFFFAOYSA-N;BDBM280739;AMY26579;BCP20275;US10030026, Compound LX-1;AKOS015999835;FT-0751581;A24302;N-(1-(2,2-difluoro-2-(4-(trifluoromethyl)phenyl)ethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, 98%;N-[1-[2,2-Difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]-4-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Property of N-(1-(2,2-Difluoro-2-(4-(trifluoromethyl)phenyl)ethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Property:

• PSA: 69.73000
• Density: 1.430
• LogP: 4.05090
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 426.15913544
• Heavy Atom Count: 30
• Complexity: 560

Purity/Quality:

97% ^*data from raw suppliers

N-(1-(2,2-Difluoro-2-(4-(trifluoromethyl)phenyl)ethyl)-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCC1NC2=NC=NC3=C2C=NN3)CC(C4=CC=C(C=C4)C(F)(F)F)(F)F

Technology Process of N-(1-(2,2-Difluoro-2-(4-(trifluoromethyl)phenyl)ethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

There total 7 articles about N-(1-(2,2-Difluoro-2-(4-(trifluoromethyl)phenyl)ethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 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: 51.0%

1-(2,2-difluoro-2-(4-(trifluoromethyl)phenyl)ethyl)piperidine-4-amine + 4-chloro-1H-pyrazolo[3,4-d]pyrimidine (5399-92-8) → N-(1-(2,2-difluoro-2-(4-(trifluoromethyl)phenyl)ethyl)piperidin-4-yl)-1H-pyrazolo-[3,4-d]pyrimidin-4-amine (913574-42-2)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In butan-1-ol; at 110 ℃; for 12h;

Reference yield:

4-Iodobenzotrifluoride (455-13-0) → N-(1-(2,2-difluoro-2-(4-(trifluoromethyl)phenyl)ethyl)piperidin-4-yl)-1H-pyrazolo-[3,4-d]pyrimidin-4-amine (913574-42-2)

Guidance literature:

Multi-step reaction with 6 steps

1: copper / dimethyl sulfoxide / 20 h / 80 °C

2: lithium borohydride / tetrahydrofuran / 0.5 h / 0 - 20 °C

3: N-ethyl-N,N-diisopropylamine / diethyl ether / 1.5 h / 0 - 20 °C / Inert atmosphere

4: N-ethyl-N,N-diisopropylamine / dichloromethane / 40 °C

5: trifluoroacetic acid / 0.5 h

6: N-ethyl-N,N-diisopropylamine / butan-1-ol / 12 h / 110 °C

With lithium borohydride; copper; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; In tetrahydrofuran; diethyl ether; dichloromethane; dimethyl sulfoxide; butan-1-ol;

Reference yield:

ethyl α,α-difluoro-4-(trifluoromethyl)benzeneacetate (73789-96-5) → N-(1-(2,2-difluoro-2-(4-(trifluoromethyl)phenyl)ethyl)piperidin-4-yl)-1H-pyrazolo-[3,4-d]pyrimidin-4-amine (913574-42-2)

Guidance literature:

Multi-step reaction with 5 steps

1: lithium borohydride / tetrahydrofuran / 0.5 h / 0 - 20 °C

2: N-ethyl-N,N-diisopropylamine / diethyl ether / 1.5 h / 0 - 20 °C / Inert atmosphere

3: N-ethyl-N,N-diisopropylamine / dichloromethane / 40 °C

4: trifluoroacetic acid / 0.5 h

5: N-ethyl-N,N-diisopropylamine / butan-1-ol / 12 h / 110 °C

With lithium borohydride; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; In tetrahydrofuran; diethyl ether; dichloromethane; butan-1-ol;

upstream raw materials:

4-Iodobenzotrifluoride

4-chloro-1H-pyrazolo[3,4-d]pyrimidine

ethyl α,α-difluoro-4-(trifluoromethyl)benzeneacetate

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