Agerafenib hydrochloride - ≥98% , CAS No.1227678-26-3

CAS: 1227678-26-3 Cat. No.: A734040 PubChem CID: 56954675

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CC(=NO1)NC(=O)NC2=CC(=CC=C2)OC3=NC=NC4=CC(=C(C=C43)OC)OC)C(F)(F)F.Cl
• IUPAC Name: 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea;hydrochloride
• InChIKey: XCZIYUDQUDWQHI-UHFFFAOYSA-N
• INCHI: 1S/C24H22F3N5O5.ClH/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21;/h5-12H,1-4H3,(H2,30,31,32,33);1H
• Isomeric SMILES: CC(C)(C1=CC(=NO1)NC(=O)NC2=CC(=CC=C2)OC3=NC=NC4=CC(=C(C=C43)OC)OC)C(F)(F)F.Cl
• Alternate CAS: 1227678-26-3
• PubChem CID: 56954675
• MeSH Entry Terms: 1-(3-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)urea;1-(3-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)urea hydrochloride;agerafenib;CEP-32496;RXDX-1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Quinazolines N-phenylureas Phenoxy compounds Anisoles Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Imidolactams Isoxazoles Heteroaromatic compounds Ureas Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Carbonyl compounds Organic oxides Organofluorides Alkyl fluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - N-phenylurea - Quinazoline - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Pyrimidine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Azole - Isoxazole - Heteroaromatic compound - Urea - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Hydrochloride - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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: 553.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 553.134 Da
• Monoisotopic Mass: 553.134 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 776.000
• 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: 2

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