Afatinib Impurity , CAS No.53445376

CAS: 53445376 Cat. No.: A993249 Molecular Weight: 485.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• 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: N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
• InChIKey: ULXXDDBFHOBEHA-UHFFFAOYSA-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)
• Molecular Weight: 485.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• 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: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• 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: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1