Cdk4/6-IN-2 - ≥99% , CAS No.1800506-48-2

CAS: 1800506-48-2 Cat. No.: C964425 PubChem CID: 91820696

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCN1CCN(CC1)CC2=CN=C(N=C2)NC3=NC=C(C(=C3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F
• IUPAC Name: 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-yl]pyrimidin-2-amine
• InChIKey: CMOYPFUEZDEQEH-UHFFFAOYSA-N
• INCHI: 1S/C27H32F2N8/c1-5-35-6-8-36(9-7-35)16-19-13-31-27(32-14-19)34-25-12-21(23(29)15-30-25)20-10-22(28)26-24(11-20)37(17(2)3)18(4)33-26/h10-15,17H,5-9,16H2,1-4H3,(H,30,31,32,34)
• Isomeric SMILES: CCN1CCN(CC1)CC2=CN=C(N=C2)NC3=NC=C(C(=C3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F
• PubChem CID: 91820696

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Benzimidazoles N-alkylpiperazines Aralkylamines Aminopyrimidines and derivatives Aminopyridines and derivatives N-substituted imidazoles Imidolactams Benzenoids Aryl fluorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyridine - Benzimidazole - Aminopyridine - Aminopyrimidine - Aralkylamine - N-alkylpiperazine - Aryl fluoride - Aryl halide - Imidolactam - Benzenoid - 1,4-diazinane - Pyrimidine - Piperazine - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 506.600 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 506.272 Da
• Monoisotopic Mass: 506.272 Da
• Topological Polar Surface Area: 75.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 715.000
• 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