EGFR Inhibitor

Base Information

• Chemical Name: EGFR Inhibitor
• CAS No.: 879127-07-8
• Molecular Formula: C₂₁H₁₈F₃N₅O
• Molecular Weight: 413.402
• DSSTox Substance ID: DTXSID40429554
• Nikkaji Number: J2.292.517B
• Wikidata: Q27077159
• Pharos Ligand ID: 25WRYW1MZTXW
• ChEMBL ID: CHEMBL387187
• Mol file: 879127-07-8.mol

Synonyms:EGFR Inhibitor;879127-07-8;EGFR-IN-12;N-(3-((6-((3-(Trifluoromethyl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)cyclopropanecarboxamide;EGFR Inhibitor 324674;CHEMBL387187;N-[3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;CyclopropanecarboxaMide, N-[3-[[6-[[3-(trifluoroMethyl)phenyl]aMino]-4-pyriMidinyl]aMino]phenyl]-;N-[3-[[6-[[3-(trifluoromethyl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide;EGFR?Inhibitor;K00598a;N-{3-[(6-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}cyclopropanecarboxamide;YUN27078;EGFR;D03BJB;Cyclopropanecarboxylic acid-(3-(6-(3-trifluoromethyl-phenylamino)-pyrimidin-4-ylamino)-phenyl)-amide;SCHEMBL242230;EGFR inhibitor(YUN27078);GTPL5963;DTXSID40429554;YOHYSYJDKVYCJI-UHFFFAOYSA-N;HMS3229E03;BCP32602;EX-A4013;BDBM50200394;MFCD13191284;AKOS037515644;CCG-206749;EGFR Inhibitor [879127-07-8];NCGC00167954-01;NCGC00167954-03;HY-17499;MS-27145;EGFR Inhibitor - CAS 879127-07-8;CS-0009241;D81537;Q27077159;4-[3-(Trifluoromethyl)anilino]-6-[3-(cyclopropylcarbonylamino)anilino]pyrimidine;N-(3-(6-(3-(trifluoromethyl)phenylamino)pyrimidin-4-ylamino)phenyl)cyclopropanecarboxamide;N-3-6-3-trifluoromethyl)phenylamino)pyrimidin-4-ylamino)phenyl)cyclopropanecarboxamide;7PL;CyclopropanecarboxaMide,N-[3-[[6-[[3-(trifluoroMethyl)phenyl]aMino]-4-pyriMidinyl]aMino]phenyl]-;Cyclopropanecarboxylic acid (3-(6-(3-trifluoromethyl-phenylamino)-pyrimidin-4-ylamino)-phenyl)-amide

Chemical Property of EGFR Inhibitor

Chemical Property:

• Boiling Point: 605.9±55.0 °C(Predicted)
• PKA: 14.50±0.70(Predicted)
• Density: 1.456±0.06 g/cm3(Predicted)
• Solubility.: insoluble in H2O; insoluble in EtOH; ≥60.7 mg/mL in DMSO
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 413.14634470
• Heavy Atom Count: 30
• Complexity: 586

Purity/Quality:

≥95% ^*data from raw suppliers

EGFRInhibitor ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC1C(=O)NC2=CC=CC(=C2)NC3=NC=NC(=C3)NC4=CC=CC(=C4)C(F)(F)F
• Recent ClinicalTrials: A Safety, Pharmacokinetic and Efficacy Study of NUC-3373 in Combination With Standard Agents Used in Colorectal Cancer Treatment
• Recent EU Clinical Trials: Randomised Phase II study of cetuximab alone or in combination with irinotecan in patients with metastatic CRC with either KRAS WT or G13D mutation.
• Uses: EGFR Inhibitor is a highly selective, cell-permeable EGFR inhibitor.

Technology Process of EGFR Inhibitor

There total 4 articles about EGFR 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: 70.0%

N-(3-aminophenyl)-cyclopropanecarboxamide (879127-21-6) + (6-chloro-pyrimidin-4-yl)-(3-trifluoromethyl-phenyl)-amine (872510-82-2) → EGFR Inhibitor (879127-07-8)

Guidance literature:

With hydrogenchloride; In butan-1-ol; at 160 ℃; for 0.166667h; microwave irradiation;

DOI:10.1021/ja0567485

Reference yield:

N-(3-nitrophenyl) cyclopropanecarboxamide (101946-39-8) → EGFR Inhibitor (879127-07-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / H₂ / Pd/C / ethanol / 12 h / 20 °C

2: 70 percent / aq. HCl / butan-1-ol / 0.17 h / 160 °C / microwave irradiation

With hydrogenchloride; hydrogen; palladium on activated charcoal; In ethanol; butan-1-ol;

DOI:10.1021/ja0567485

Reference yield:

3-nitro-aniline (99-09-2) → EGFR Inhibitor (879127-07-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 100 percent / K₂CO₃ / CH₂Cl₂ / 2 h / 20 °C

2: 100 percent / H₂ / Pd/C / ethanol / 12 h / 20 °C

3: 70 percent / aq. HCl / butan-1-ol / 0.17 h / 160 °C / microwave irradiation

With hydrogenchloride; hydrogen; potassium carbonate; palladium on activated charcoal; In ethanol; dichloromethane; butan-1-ol;

DOI:10.1021/ja0567485

upstream raw materials:

N-(3-aminophenyl)-cyclopropanecarboxamide

(6-chloro-pyrimidin-4-yl)-(3-trifluoromethyl-phenyl)-amine

N-(3-nitrophenyl) cyclopropanecarboxamide

3-trifluoromethylaniline