N4-(3-Chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)quinazoline-4,6-diamine - ≥95% , CAS No.267243-68-5

CAS: 267243-68-5 Cat. No.: N192428 Molecular Weight: 431.89

GRADE & PURITY ≥95%

Synonyms

(3-chloro-4-fluorophenyl)-[7-(3-morpholin-4-yl-propoxy)-6-aminoquinazolin-4-yl]-amine | (3-chloro-4-fluorophenyl)-[7-(3-morpholin-4-yl-propoxy)-6-aminoquinazolin4-yl]-amine | intermediate 2 of Canertinib | HBUGOFLVIGUDIA-UHFFFAOYSA-N | DTXSID20436105 | DS

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(3-chloro-4-fluorophenyl)-[7-(3-morpholin-4-yl-propoxy)-6-aminoquinazolin-4-yl]-amine | (3-chloro-4-fluorophenyl)-[7-(3-morpholin-4-yl-propoxy)-6-aminoquinazolin4-yl]-amine | intermediate 2 of Canertinib | HBUGOFLVIGUDIA-UHFFFAOYSA-N | DTXSID20436105 | DS

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1CCCOC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)N
• IUPAC Name: 4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
• InChIKey: HBUGOFLVIGUDIA-UHFFFAOYSA-N
• INCHI: 1S/C21H23ClFN5O2/c22-16-10-14(2-3-17(16)23)27-21-15-11-18(24)20(12-19(15)25-13-26-21)30-7-1-4-28-5-8-29-9-6-28/h2-3,10-13H,1,4-9,24H2,(H,25,26,27)
• Isomeric SMILES: C1COCCN1CCCOC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)N
• Molecular Weight: 431.89
• Reaxy-Rn: 8655899
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8655899&ln=

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: Phenol ethers Aniline and substituted anilines Alkyl aryl ethers Aminopyrimidines and derivatives Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Morpholines Imidolactams Heteroaromatic compounds Trialkylamines Dialkyl ethers Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organochlorides Organofluorides Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - Halobenzene - Fluorobenzene - Chlorobenzene - Morpholine - Benzenoid - Monocyclic benzene moiety - Imidolactam - Aryl halide - Pyrimidine - Aryl fluoride - Oxazinane - Aryl chloride - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ether - Dialkyl ether - Azacycle - Oxacycle - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organofluoride - 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: 431.900 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 431.152 Da
• Monoisotopic Mass: 431.152 Da
• Topological Polar Surface Area: 85.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 530.000
• 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