WAY-648936 - ≥98% , CAS No.796888-73-8

CAS: 796888-73-8 Cat. No.: W418257 Fórmula: C₁₇H₂₁N₃O₄ Peso molecular: 331.4 PubChem CID: 850922

GRADE & PURITY ≥98%

Storage

Room temperature

Descripción general

CDK1, CDK2, and CDK4 inhibitors

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Propiedades del producto

ALogP

1.536

Recuento HBD

2

Enlace rotable

2

Nombres e identificadores

Pubchem Sid

488191615

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191615

Sonrisas canónicas

C1CN(CCN1CCO)C(=O)CCN2C(=O)C3=CC=CC=C3C2=O

IUPAC Name

2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

InChIKey

MOWRLPDFNRKQJS-UHFFFAOYSA-N

INCHI

1S/C17H21N3O4/c21-12-11-18-7-9-19(10-8-18)15(22)5-6-20-16(23)13-3-1-2-4-14(13)17(20)24/h1-4,21H,5-12H2

Isómeros SMILES

C1CN(CCN1CCO)C(=O)CCN2C(=O)C3=CC=CC=C3C2=O

PubChem CID

850922

Peso molecular

331.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles N-alkylpiperazines N-substituted carboxylic acid imides Benzenoids Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives 1,2-aminoalcohols Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - N-alkylpiperazine - 1,4-diazinane - Carboxylic acid imide, n-substituted - Piperazine - Benzenoid - Carboxylic acid imide - Tertiary carboxylic acid amide - 1,2-aminoalcohol - Amino acid or derivatives - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Alkanolamine - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Primary alcohol - Amine - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 331.400 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 331.153 Da
• Monoisotopic Mass: 331.153 Da
• Topological Polar Surface Area: 81.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 478.000
• 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