Bms-663749

Base Information

• Chemical Name: Bms-663749
• CAS No.: 864953-33-3
• Molecular Formula: C₂₃H₂₅N₄O₉P
• Molecular Weight: 532.447
• UNII: 667A5745M0
• ChEMBL ID: CHEMBL2219875
• DSSTox Substance ID: DTXSID501106292
• Wikidata: Q27263966
• Mol file: 864953-33-3.mol

Synonyms:(3-((4-benzoylpiperazin-1-yl)(oxo)acetyl)-4,7-dimethoxy-1H-pyrrolo(2,3-c)pyridin-1-yl)methyl dihydrogen phosphate;BMS-663749

Chemical Property of Bms-663749

Chemical Property:

• XLogP3: -0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 532.13591539
• Heavy Atom Count: 37
• Complexity: 887

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CN=C(C2=C1C(=CN2COP(=O)(O)O)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)OC

Technology Process of Bms-663749

There total 3 articles about Bms-663749 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: 97.9%

(3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-1-yl)methyl di-tert-butyl phosphate (864953-32-2) → {3-[(4-benzoylpiperazin-1-yl)(oxo)acetyl]-4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-1-yl}methyl dihydrogen phosphate (864953-33-3)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; for 1.58333h;

Reference yield:

C27H33N4O9P + (3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-1-yl)methyl di-tert-butyl phosphate (864953-32-2) → {3-[(4-benzoylpiperazin-1-yl)(oxo)acetyl]-4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-1-yl}methyl dihydrogen phosphate (864953-33-3)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 2h;

Reference yield:

N-(benzoyl)-N'-[(4,7-dimethoxy-6-azaindol-3-yl)-oxoacetyl]piperazine → {3-[(4-benzoylpiperazin-1-yl)(oxo)acetyl]-4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-1-yl}methyl dihydrogen phosphate (864953-33-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: potassium carbonate / dimethyl sulfoxide / Large scale

1.2: 43 h / 15 - 30 °C / Large scale

2.1: trifluoroacetic acid / dichloromethane / 1 h / 0 °C / Large scale

With potassium carbonate; trifluoroacetic acid; In dichloromethane; dimethyl sulfoxide;

DOI:10.1021/op400225q

upstream raw materials:

(3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-1-yl)methyl di-tert-butyl phosphate

Downstream raw materials:

1-benzoyl-4-[2-[4,7-dimethoxy-1-[(phosphonooxy)methyl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-1,2-dioxoethyl]piperazine hydrate