Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 3 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Afatinib (BIBW2992) is an irreversible EGFR/Neu inhibitor with an IC50 of 14 nM. Afatinib is a potent inhibitor of EGFR phosphorylation. Afatinib showed positive results in assays against a variety of human cancer cell lines, including A431, murine NIH-3T3 cells, and breast cancer cell line BT-474.
| Canonical Smiles | CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4 |
|---|---|
| IUPAC Name | (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide |
| InChIKey | ULXXDDBFHOBEHA-CWDCEQMOSA-N |
| INCHI | 1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 |
| Isomeric SMILES | CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4 |
| Alternate CAS | 850140-72-6 |
| Molecular Weight | 485.94 |
| Reaxy-Rn | 29330745 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29330745&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazanaphthalenes |
| Subclass | Benzodiazines |
| Intermediate Tree Nodes | Quinazolines |
| Direct Parent | Quinazolinamines |
| Alternative Parents | N-arylamides Aniline and substituted anilines Chlorobenzenes Fluorobenzenes Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Aryl chlorides Aryl fluorides Tetrahydrofurans Heteroaromatic compounds Amino acids and derivatives Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Dialkyl ethers Oxacyclic compounds Secondary amines Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinazolinamine - N-arylamide - Aniline or substituted anilines - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aminopyrimidine - Chlorobenzene - Aryl chloride - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Tetrahydrofuran - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Secondary amine - Oxacycle - Carboxylic acid derivative - Azacycle - Ether - Dialkyl ether - Organochloride - Organic nitrogen compound - Organic oxygen compound - Amine - Carbonyl group - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. |
| External Descriptors | organofluorine compound - tertiary amino compound - aromatic ether - enamide - furans - monochlorobenzenes - quinazolines |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
| Certificate of Analysis | May 08, 2026 | A401422 | |
| Certificate of Analysis | Jul 15, 2025 | A401422 | |
| Certificate of Analysis | Apr 03, 2025 | A401422 | |
| Certificate of Analysis | Apr 03, 2025 | A401422 | |
| Certificate of Analysis | Apr 03, 2025 | A401422 | |
| Certificate of Analysis | Oct 23, 2023 | A401422 | |
| Certificate of Analysis | Oct 23, 2023 | A401422 | |
| Certificate of Analysis | Oct 23, 2023 | A401422 | |
| Certificate of Analysis | Oct 23, 2023 | A401422 |
| Solubility | DMSO 97 mg/mL Water <1 mg/mL Ethanol 15 mg/mL |
|---|---|
| Sensitivity | light sensitive |
| Molecular Weight | 485.900 g/mol |
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 8 |
| Exact Mass | 485.163 Da |
| Monoisotopic Mass | 485.163 Da |
| Topological Polar Surface Area | 88.600 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 702.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
| 1. Hengju Ge, Di Zhang, Muran Shi, Xiaoyuan Lian, Zhizhen Zhang. (2021) Antiproliferative Activity and Potential Mechanism of Marine-Sourced Streptoglutarimide H against Lung Cancer Cells. Marine Drugs, 19 (2): (79). [PMID:33572615] [10.3390/md19020079] |
| 2. Yang Lehe, Lin Shichong, Kang Yanting, Xiang Youqun, Xu Lingyuan, Li Jifa, Dai Xuanxuan, Liang Guang, Huang Xiaoying, Zhao Chengguang. (2019) Rhein sensitizes human pancreatic cancer cells to EGFR inhibitors by inhibiting STAT3 pathway. JOURNAL OF EXPERIMENTAL & CLINICAL CANCER RESEARCH, 38 (1): (1-13). [PMID:30674340] [10.1186/s13046-018-1015-9] |
| 3. Qianqian Wang, Yuwei Liu, Yuanyuan Zheng, Di Chen, Ya Xie, Nian Shi. (2024) MonoTip C18 pipette tip solid-phase extraction coupled with liquid chromatography-tandem mass spectrometry enables rapid and automated therapeutic drug monitoring of tyrosine kinase inhibitors. Arabian Journal of Chemistry, [PMID:] [10.1016/j.arabjc.2024.105976] |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →