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.
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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Canertinib (CI-1033) is a pan-ErbB inhibitor for EGFR and ErbB2 with IC50 of 1.5 nM and 9.0 nM, no activity to PDGFR, FGFR, InsR, PKC, or CDK1/2/4.
An irreversible pan-erbB tyrosine kinase inhibitor.
| Canonical Smiles | C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4 |
|---|---|
| IUPAC Name | N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide |
| InChIKey | OMZCMEYTWSXEPZ-UHFFFAOYSA-N |
| INCHI | 1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29) |
| Isomeric SMILES | C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4 |
| Molecular Weight | 485.94 |
| Reaxy-Rn | 8659240 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8659240&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 | Aniline and substituted anilines N-arylamides Alkyl aryl ethers Aminopyrimidines and derivatives Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Imidolactams Morpholines Acrylic acids and derivatives Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Dialkyl ethers Azacyclic compounds Oxacyclic compounds Secondary amines Organochlorides Organofluorides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinazolinamine - N-arylamide - Aniline or substituted anilines - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aminopyrimidine - Chlorobenzene - Pyrimidine - Aryl chloride - Imidolactam - Benzenoid - Morpholine - Oxazinane - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Acrylic acid or derivatives - 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 - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - 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 - monochlorobenzenes - quinazolines - morpholines |
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| Solubility | Soluble in DMSO (2 mg/ml), methanol, ethanol (9 mg/ml), and water (<1 mg/ml). |
|---|---|
| Molecular Weight | 485.900 g/mol |
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 9 |
| 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 | 671.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →