4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

Base Information

• Chemical Name: 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
• CAS No.: 885499-61-6
• Molecular Formula: C18H20ClN5
• Molecular Weight: 341.843
• Hs Code.: 2933399990
• ChEMBL ID: CHEMBL263664
• DSSTox Substance ID: DTXSID80590818
• Pharos Ligand ID: HRT74DM4UYBR
• Wikidata: Q72516543
• Mol file: 885499-61-6.mol

Synonyms:4-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-amine;CCT 128930;CCT-128930;CCT128930

Chemical Property of 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

Chemical Property:

• Boiling Point: 547.902 °C at 760 mmHg
• PKA: 13.93±0.50(Predicted)
• Flash Point: 285.161 °C
• PSA: 70.83000
• Density: 1.331 g/cm³
• LogP: 3.91700
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 341.1407234
• Heavy Atom Count: 24
• Complexity: 418

Purity/Quality:

97% ^*data from raw suppliers

CCT128930 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCC1(CC2=CC=C(C=C2)Cl)N)C3=NC=NC4=C3C=CN4
• Uses: CCT128930 is a potent, ATP-competitive and selective inhibitor of Akt2 with IC50 of 6 nM. CCT128930 is a potent, ATP-competitive and selective inhibitor of Akt2.

Technology Process of 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

There total 15 articles about 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-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: 49.0%

4-(4-chlorobenzyl)piperidin-4-ylamine dihydrochloride (885500-38-9) + 4-chloro-1H-pyrrolo[2,3-d]pyrimidine (3680-69-1) → CCT128930 (885499-61-6)

Guidance literature:

With triethylamine; In butan-1-ol; at 100 ℃; for 24h;

DOI:10.1021/jm701437d

Reference yield:

Allopurinol (3680-71-5) → CCT128930 (885499-61-6)

Guidance literature:

Multi-step reaction with 2 steps

1: trichlorophosphate / 1.5 h / Heating / reflux

2: triethylamine / butan-1-ol / 24 h / 100 °C

With triethylamine; trichlorophosphate; In butan-1-ol;

Reference yield:

1-(tert-butoxycarbonyl)-4-(4-chlorobenzyl)piperidine-4-carboxylic acid (170284-71-6) → CCT128930 (885499-61-6)

Guidance literature:

Multi-step reaction with 4 steps

1: triethylamine / tetrahydrofuran / 1 h / -15 °C

2: sodium azide / tetrahydrofuran; water / 20 °C

3: hydrogenchloride / 1,4-dioxane; methanol / 48 h / 20 °C

4: triethylamine / butan-1-ol / 24 h / 100 °C

With hydrogenchloride; sodium azide; triethylamine; In tetrahydrofuran; 1,4-dioxane; methanol; water; butan-1-ol;

upstream raw materials:

4-(4-chlorobenzyl)piperidin-4-ylamine dihydrochloride

4-chloro-1H-pyrrolo[2,3-d]pyrimidine

1-(tert-butoxycarbonyl)-4-(4-chlorobenzyl)piperidine-4-carboxylic acid

4-(4-chlorobenzyl)-piperidin-4-ylamine