AF-353 hydrochloride , CAS No.927887-18-1

CAS: 927887-18-1 Cat. No.: A953757 EC Number: 688-555-0 PubChem CID: 46837686

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

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

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)I)OC.Cl
• IUPAC Name: 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;hydrochloride
• InChIKey: QRBBKDZPXABQPE-UHFFFAOYSA-N
• INCHI: 1S/C14H17IN4O2.ClH/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16;/h4-7H,1-3H3,(H4,16,17,18,19);1H
• Isomeric SMILES: CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)I)OC.Cl
• Alternate CAS: 927887-18-1
• PubChem CID: 46837686

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Phenoxy compounds Methoxybenzenes Anisoles Iodobenzenes Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Imidolactams Heteroaromatic compounds Vinyl iodides Propargyl-type 1,3-dipolar organic compounds Iodoalkenes Carboximidamides Azacyclic compounds Amidines Primary amines Organopnictogen compounds Organoiodides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Cumene - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Iodobenzene - Halobenzene - Alkyl aryl ether - Imidolactam - Pyrimidine - Heteroaromatic compound - Azacycle - Iodoalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl iodide - Vinyl halide - Ether - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• 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: 436.670 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 436.016 Da
• Monoisotopic Mass: 436.016 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 334.000
• 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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