Cevipabulin

Base Information

• Chemical Name: Cevipabulin
• CAS No.: 849550-05-6
• Molecular Formula: C18H18 Cl F5 N6 O
• Molecular Weight: 464.826
• UNII: P14M0DWS2J
• ChEMBL ID: CHEMBL1182714
• DSSTox Substance ID: DTXSID00233997
• Metabolomics Workbench ID: 153505
• NCI Thesaurus Code: C77064
• Nikkaji Number: J2.810.201A
• Wikidata: Q27285989
• Mol file: 849550-05-6.mol

Synonyms:5-chloro-6-(2,6-difluoro-4-(3-(methylamino)propoxy)phenyl)-N-(1,1,1-trifluoropropan-2-yl)-(1,2,4)triazolo(1,5-a)pyrimidin-7-amine;cevipabulin;CNDR-51533;CNDR-51657;TTI-237

Chemical Property of Cevipabulin

Chemical Property:

• PSA: 76.37000
• Density: 1.52
• LogP: 4.53780
• Solubility.: Soluble in DMSO
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 464.1150777
• Heavy Atom Count: 31
• Complexity: 566

Purity/Quality:

99%, ^*data from raw suppliers

Cevipabulin(TTI237) >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(F)(F)F)NC1=C(C(=NC2=NC=NN12)Cl)C3=C(C=C(C=C3F)OCCCNC)F
• Isomeric SMILES: C[C@@H](C(F)(F)F)NC1=C(C(=NC2=NC=NN12)Cl)C3=C(C=C(C=C3F)OCCCNC)F
• Recent ClinicalTrials: Study Evaluating TTI-237 in Advanced Malignant Solid Tumors

Technology Process of Cevipabulin

There total 5 articles about Cevipabulin 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: 40.0%

5-chloro-N-[(1S)-2,2,2-trifluoro-1-methylethyl]-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-amine (249648-16-6) + N-methyl-3-hydroxypropylamine (42055-15-2) → 5-chloro-6-{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-N-[(1S)-2,2,2-trifluoro-1-methylethyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine (849550-05-6)

Guidance literature:

N-methyl-3-hydroxypropylamine; With sodium hydride; In dimethyl sulfoxide; at 20 ℃; for 1h;

5-chloro-N-[(1S)-2,2,2-trifluoro-1-methylethyl]-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-amine; In dimethyl sulfoxide; at 60 ℃; for 3h;

DOI:10.1021/jm060717i

Reference yield:

5-chloro-N-[(1S)-2,2,2-trifluoro-1-methylethyl]-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-amine (249648-16-6) → 5-chloro-6-{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-N-[(1S)-2,2,2-trifluoro-1-methylethyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine (849550-05-6)

Guidance literature:

N-methyl-3-hydroxypropylamine; With sodium hydride; In dimethyl sulfoxide; at 20 ℃; for 1h;

5-chloro-N-[(1S)-2,2,2-trifluoro-1-methylethyl]-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-amine; In dimethyl sulfoxide; at 60 ℃; for 3h;

Reference yield:

diethyl (2,4,6-trifluoro-phenyl)-malonate (262609-07-4) → 5-chloro-6-{2,6-difluoro-4-[3-(methylamino)propoxy]phenyl}-N-[(1S)-2,2,2-trifluoro-1-methylethyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine (849550-05-6)

Guidance literature:

Multi-step reaction with 5 steps

1.1: tributyl-amine / 2 h / 170 °C

2.1: sodium hydroxide / toluene

3.1: trichlorophosphate / 6 h / 130 °C

4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 - 90 °C

5.1: sodium hydride / mineral oil; dimethyl sulfoxide; tetrahydrofuran / 1 h / 60 °C

5.2: 60 °C

With tributyl-amine; sodium hydride; N-ethyl-N,N-diisopropylamine; sodium hydroxide; trichlorophosphate; In tetrahydrofuran; dimethyl sulfoxide; N,N-dimethyl-formamide; toluene; mineral oil;

DOI:10.1021/jm5005623

upstream raw materials:

5-chloro-N-[(1S)-2,2,2-trifluoro-1-methylethyl]-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-amine

N-methyl-3-hydroxypropylamine

diethyl (2,4,6-trifluoro-phenyl)-malonate

Downstream raw materials:

(S)-N-(3-(4-(5-chloro-7-((1,1,1-trifluoropropan-2-yl)amino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy)propyl)-N-methylacetamide

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