N-Desmethyl bosutinib - ≥95% , CAS No.380843-81-2

CAS: 380843-81-2 Cat. No.: N985085 Molecular Weight: 516.42 PubChem CID: 5328944

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC(=C(C=C3Cl)Cl)OC)OCCCN4CCNCC4
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylpropoxy)quinoline-3-carbonitrile
• InChIKey: WJNXCARNBUNEMQ-UHFFFAOYSA-N
• INCHI: 1S/C25H27Cl2N5O3/c1-33-22-13-21(18(26)11-19(22)27)31-25-16(14-28)15-30-20-12-24(23(34-2)10-17(20)25)35-9-3-6-32-7-4-29-5-8-32/h10-13,15,29H,3-9H2,1-2H3,(H,30,31)
• Isomeric SMILES: COC1=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC(=C(C=C3Cl)Cl)OC)OCCCN4CCNCC4
• PubChem CID: 5328944
• Molecular Weight: 516.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Aminophenyl ethers Methoxyanilines Phenoxy compounds Methoxybenzenes Dichlorobenzenes Anisoles Alkyl aryl ethers N-alkylpiperazines Aminopyridines and derivatives Primary aromatic amines Aryl chlorides Heteroaromatic compounds Trialkylamines Nitriles Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Methoxyaniline - Aminophenyl ether - Anisole - 1,3-dichlorobenzene - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - N-alkylpiperazine - Aminopyridine - Chlorobenzene - Halobenzene - Aryl chloride - Benzenoid - Aryl halide - Pyridine - Primary aromatic amine - Piperazine - Monocyclic benzene moiety - 1,4-diazinane - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Ether - Carbonitrile - Nitrile - Cyanide - Organonitrogen compound - Organooxygen compound - Organochloride - Amine - Hydrocarbon derivative - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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: 516.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 515.149 Da
• Monoisotopic Mass: 515.149 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 706.000
• 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