9-[(2-Fluorophenyl)methyl]-N,N-dimethyl-9H-purin-6-amine

Base Information

• Chemical Name: 9-[(2-Fluorophenyl)methyl]-N,N-dimethyl-9H-purin-6-amine
• CAS No.: 101154-86-3
• Molecular Formula: C14H14FN5
• Molecular Weight: 271.297
• ChEMBL ID: CHEMBL6917
• DSSTox Substance ID: DTXSID90554426
• Wikidata: Q82435412
• Mol file: 101154-86-3.mol

Synonyms:101154-86-3;9-(2-Fluorobenzyl)-N,N-dimethyl-9H-purin-6-amine;9-[(2-Fluorophenyl)methyl]-N,N-dimethyl-9H-purin-6-amine;CHEMBL6917;SCHEMBL10442451;DTXSID90554426

Chemical Property of 9-[(2-Fluorophenyl)methyl]-N,N-dimethyl-9H-purin-6-amine

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 271.12332363
• Heavy Atom Count: 20
• Complexity: 327

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C1=NC=NC2=C1N=CN2CC3=CC=CC=C3F

Technology Process of 9-[(2-Fluorophenyl)methyl]-N,N-dimethyl-9H-purin-6-amine

There total 3 articles about 9-[(2-Fluorophenyl)methyl]-N,N-dimethyl-9H-purin-6-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: 84.0%

6-chloro-9-(2-fluorophenylmethyl)-9H-purine (101155-08-2) + dimethyl amine (124-40-3) → 6-Dimethylamino-9-(2-fluorobenzyl)-9H-purine (101154-86-3)

Guidance literature:

In ethanol; for 20h; Ambient temperature;

DOI:10.1002/jhet.5570230445

Reference yield:

5-Amino-4-chloro-6-(2-fluorobenzylamino)pyrimidine (101155-07-1) → 6-Dimethylamino-9-(2-fluorobenzyl)-9H-purine (101154-86-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 95 percent / ethanesulfonic acid / 41 h / Ambient temperature

2: 84 percent / ethanol; H₂O / 15 h / Ambient temperature

With ethanesulfonic acid; In ethanol; water;

DOI:10.1021/jm00398a019

Reference yield:

2-fluorobenzylamine (89-99-6) → 6-Dimethylamino-9-(2-fluorobenzyl)-9H-purine (101154-86-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 82 percent / triethylamine / butan-1-ol / 21 h / Heating

2: 95 percent / ethanesulfonic acid / 41 h / Ambient temperature

3: 84 percent / ethanol; H₂O / 15 h / Ambient temperature

With ethanesulfonic acid; triethylamine; In ethanol; water; butan-1-ol;

DOI:10.1021/jm00398a019

upstream raw materials:

6-chloro-9-(2-fluorophenylmethyl)-9H-purine

dimethyl amine

5-Amino-4-chloro-6-(2-fluorobenzylamino)pyrimidine

2-fluorobenzylamine

Downstream raw materials:

9-(2-Fluorobenzyl)-6-(N-methylformamido)-9H-purine

BW-A 78U