Ulixertinib

Base Information

• Chemical Name: Ulixertinib
• CAS No.: 869886-67-9
• Molecular Formula: C21H22Cl2N4O2
• Molecular Weight: 433.337
• Hs Code.: 2933998090
• UNII: 16ZDH50O1U
• ChEMBL ID: CHEMBL3590106
• DSSTox Substance ID: DTXSID601025683
• Metabolomics Workbench ID: 154672
• NCI Thesaurus Code: C104744
• Pharos Ligand ID: NLQ3FA1RMCKL
• Wikidata: Q27089081
• Mol file: 869886-67-9.mol

Synonyms:BVD-523;ulixertinib;VRT752271

Chemical Property of Ulixertinib

Chemical Property:

• Boiling Point: 682.8±55.0 °C(Predicted)
• PKA: 13.34±0.50(Predicted)
• PSA: 90.04000
• Density: 1.359
• LogP: 5.13110
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 432.1119813
• Heavy Atom Count: 29
• Complexity: 539

Purity/Quality:

99%, ^*data from raw suppliers

Ulixertinib(BVD-523,VRT752271) >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)NC(CO)C3=CC(=CC=C3)Cl)Cl
• Isomeric SMILES: CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)Cl
• Recent ClinicalTrials: Targeted Therapy Directed by Genetic Testing in Treating Pediatric Patients With Relapsed or Refractory Advanced Solid Tumors, Non-Hodgkin Lymphomas, or Histiocytic Disorders (The Pediatric MATCH Screening Trial)
• Uses: Ulixertinib is a potent and reversible ERK1/ERK2 inhibitor with IC50 of <0.3 nM for ERK2. Inhibits cell proliferation. Anti-cancer.

Technology Process of Ulixertinib

There total 13 articles about Ulixertinib 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: 78.81%

(S)-2-amino-2-(3-chlorophenyl)ethyl-1-alcohol (663611-73-2) + 4-(5-chloro-2-isopropylaminopyridin-4-yl)-1H pyrrole-2-carboxylic acid (869886-90-8) → 4-[5-chloro-2-[(1-methylethyl)amino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (869886-67-9)

Guidance literature:

4-(5-chloro-2-isopropylaminopyridin-4-yl)-1H pyrrole-2-carboxylic acid; With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at -20 - 25 ℃; Inert atmosphere; Large scale;

(S)-2-amino-2-(3-chlorophenyl)ethyl-1-alcohol; With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at -30 - 25 ℃; Large scale;

Reference yield:

5-chloro-2-fluoro-4-iodopyridine (659731-48-3) → 4-[5-chloro-2-[(1-methylethyl)amino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (869886-67-9)

Guidance literature:

Multi-step reaction with 4 steps

1.1: ethanol / 65 - 75 °C / Reflux; Inert atmosphere; Large scale

2.1: sodium carbonate; palladium diacetate; tricyclohexylphosphine tetrafluoroborate / water / 20 - 85 °C / Inert atmosphere; Reflux; Large scale

3.1: lithium hydroxide monohydrate; diethylamine / water; tetrahydrofuran / 30 h / 15 - 70 °C / Inert atmosphere; Reflux; Large scale

4.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / -20 - 25 °C / Inert atmosphere; Large scale

4.2: -30 - 25 °C / Large scale

With lithium hydroxide monohydrate; palladium diacetate; sodium carbonate; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; diethylamine; tricyclohexylphosphine tetrafluoroborate; In tetrahydrofuran; ethanol; water; N,N-dimethyl-formamide;

Reference yield:

5-chloro-4-iodo-N-isopropylpyridin-2-amine (869886-87-3) → 4-[5-chloro-2-[(1-methylethyl)amino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (869886-67-9)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium carbonate; palladium diacetate; tricyclohexylphosphine tetrafluoroborate / water / 20 - 85 °C / Inert atmosphere; Reflux; Large scale

2.1: lithium hydroxide monohydrate; diethylamine / water; tetrahydrofuran / 30 h / 15 - 70 °C / Inert atmosphere; Reflux; Large scale

3.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / -20 - 25 °C / Inert atmosphere; Large scale

3.2: -30 - 25 °C / Large scale

With lithium hydroxide monohydrate; palladium diacetate; sodium carbonate; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; diethylamine; tricyclohexylphosphine tetrafluoroborate; In tetrahydrofuran; water; N,N-dimethyl-formamide;

upstream raw materials:

4-(5-chloro-2-isopropylaminopyridin-4-yl)-1H pyrrole-2-carboxylic acid

2-(S)-amino-2-(3-chloro-phenyl)-ethanol hydrochloride

(S)-2-amino-2-(3-chlorophenyl)ethyl-1-alcohol

5-chloro-2-fluoro-4-iodopyridine

Downstream raw materials:

4-(5-chloro-2-isopropylaminopyridin-4-yl)-1H-pyrrole-2-carboxylic acid [1-(3-chlorophenyl)-2-hydroxyethyl]amide hydrochloride

4-(5-chloro-2-isopropylaminopyridin-4-yl)-1H-pyrrole-2-carboxylicacid[1-(3-chlorophenyl)-2-hydroxyethyl]amide hydrochloride

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