AZD-3759 hydrochloride - ≥97% , CAS No.1626387-81-2

CAS: 1626387-81-2 Cat. No.: A944164 Molecular Weight: 496.400

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C[C@@H]1CN(CCN1C(=O)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC)C.Cl
• IUPAC Name: [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate;hydrochloride
• InChIKey: IFVBAZHARMVMRV-BTQNPOSSSA-N
• INCHI: 1S/C22H23ClFN5O3.ClH/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24;/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27);1H/t13-;/m1./s1
• Molecular Weight: 496.400

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: Piperazine carboxylic acids Aniline and substituted anilines Anisoles Alkyl aryl ethers Aminopyrimidines and derivatives Chlorobenzenes Fluorobenzenes N-methylpiperazines Aryl fluorides Imidolactams Aryl chlorides Heteroaromatic compounds Carbamate esters Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organofluorides Carbonyl compounds Hydrochlorides Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Piperazine-1-carboxylic acid - Anisole - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - Chlorobenzene - Fluorobenzene - Halobenzene - N-methylpiperazine - N-alkylpiperazine - Pyrimidine - Piperazine - Imidolactam - Benzenoid - Aryl fluoride - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Carbamic acid ester - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Hydrocarbon derivative - Organic nitrogen compound - Amine - Carbonyl group - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrochloride - Organic oxide - 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: 496.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 495.124 Da
• Monoisotopic Mass: 495.124 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 649.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

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