EGFR/ErbB-2/ErbB-4 Inhibitor

Base Information

• Chemical Name: EGFR/ErbB-2/ErbB-4 Inhibitor
• CAS No.: 881001-19-0
• Molecular Formula: C₁₇H₁₁ClFN₅O
• Molecular Weight: 355.759
• UNII: ZN0X0Q76F1
• ChEMBL ID: CHEMBL203644
• DSSTox Substance ID: DTXSID50468712
• Pharos Ligand ID: W2S7J9JBFBGX
• Wikidata: Q27077156
• Mol file: 881001-19-0.mol

Synonyms:HDS 029;881001-19-0;EGFR/ErbB-2/ErbB-4 Inhibitor;HDS-029;TKI-39;ZN0X0Q76F1;TKI39;UNII-ZN0X0Q76F1;CHEMBL203644;HDS029;N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide;2-Butynamide, N-(4-((3-chloro-4-fluorophenyl)amino)pyrido(3,4-d)pyrimidin-6-yl)-;N-(4-((3-Chloro-4-fluorophenyl)amino)pyrido(3,4-d)pyrimidin-6-yl)-2-butynamide;N-(4-((3-Chloro-4-fluorophenyl)amino)pyrido(3,4-d)pyrimidin-6-yl)but-2-ynamide;N-(4-((3-Chloro-4-fluorophenyl)amino)pyrido[3,4-d]pyrimidin-6-yl)but-2-ynamide;N-[4-[(3-chloro-4-fluorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-2-butynamide;N-{4-[(3-chloro-4-fluorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}but-2-ynamide;SCHEMBL238877;GTPL5965;DTXSID50468712;HMS3229E05;EGFR/ErbB-2/ErbB-4 inhibitor-3;BDBM50182693;AKOS024457218;CCG-206750;NCGC00167809-01;HY-103440;Q27077156;N-(4-[(-3-Chloro-4-fluorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl-2-butynamide

Chemical Property of EGFR/ErbB-2/ErbB-4 Inhibitor

Chemical Property:

• PSA: 83.29000
• LogP: 4.24520
• Storage Temp.: Store at -20°C
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 355.0636158
• Heavy Atom Count: 25
• Complexity: 550

Purity/Quality:

≥97% by HPLC ^*data from raw suppliers

HDS 029 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC#CC(=O)NC1=NC=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl

Technology Process of EGFR/ErbB-2/ErbB-4 Inhibitor

There total 1 articles about EGFR/ErbB-2/ErbB-4 Inhibitor 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: 11.0%

2-Butynoic acid (590-93-2) + 6-amino-4-<(3-chloro-4-fluorophenyl)amino>pyrido<3,4-d>pyrimidine (227311-93-5) → EGFR/ErbB-2/ErbB-4 Inhibitor (881001-19-0)

Guidance literature:

With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; at -30 ℃;

DOI:10.1021/jm050936o

upstream raw materials:

2-Butynoic acid

6-amino-4-<(3-chloro-4-fluorophenyl)amino>pyrido<3,4-d>pyrimidine