5WKS - ≥98% , CAS No.1350752-07-6

CAS: 1350752-07-6 Cat. No.: W412367 Molecular Weight: 462.03 PubChem CID: 53474404

GRADE & PURITY ≥98%

Synonyms

ZINC97756584

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

ZINC97756584

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

5WKS (ZINC97756584) is an active biochemical.

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)Cl
• IUPAC Name: 2-chloro-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• InChIKey: GHTIAKXLWWMKSI-UHFFFAOYSA-N
• INCHI: 1S/C24H36ClN5O2/c1-17(2)30-12-7-18(8-13-30)26-23-19-15-21(31-3)22(16-20(19)27-24(25)28-23)32-14-6-11-29-9-4-5-10-29/h15-18H,4-14H2,1-3H3,(H,26,27,28)
• Isomeric SMILES: CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)Cl
• PubChem CID: 53474404
• Molecular Weight: 462.03

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: Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers 2-halopyrimidines Piperidines N-alkylpyrrolidines Imidolactams Aryl chlorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Anisole - Phenol ether - Alkyl aryl ether - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Piperidine - Pyrimidine - N-alkylpyrrolidine - Benzenoid - Imidolactam - Heteroaromatic compound - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Ether - Azacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - 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

• Sensitivity: light sensitive
• Molecular Weight: 462.000 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 461.256 Da
• Monoisotopic Mass: 461.256 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 557.000
• 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