Palbociclib isethionate - ≥98% , CAS No.827022-33-3

CAS: 827022-33-3 Cat. No.: E129978 Formule: C₂₄H₂₉N₇O₂·C₂H₆O₄S Poids moléculaire: 573.66 Numéro CE: 804-556-2

GRADE & PURITY ≥98%

Synonyms

tert-butoxycarbonyl homopiperazine | 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one 2-hydroxyethanesulfonate | SCHEMBL9885062 | Palbociclib (PD0332991) Isethionate | 827022-33-3 (isethionate) | PS

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Palbociclib (PD0332991) Isethionate is a highly selective inhibitor of CDK4/6 with IC50 of 11 nM/16 nM. It shows no activity against CDK1/2/5, EGFR, FGFR, PDGFR, InsR, etc. Phase 3.

Specifications

Synonymes

tert-butoxycarbonyl homopiperazine | 6-acetyl-8-cyclopentyl-5-methyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one 2-hydroxyethanesulfonate | SCHEMBL9885062 | Palbociclib (PD0332991) Isethionate | 827022-33-3 (isethionate) | PS

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

PD 0332991 is a potent selective inhibitor of cyclin dependent kinases CDK4 and CDK6 with in vitro IC50 = 11 nM (CDK4) and 16 nM (CDK6). PD 0332991 induces G1 arrest in retinoblastoma (Rb)-positive tumor cells. PD 0332991 might act as a chemsensitizer. It

Informations juridiques

Sold for only research purposes

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Note

Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504766472

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766472

Sourires canoniques

CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C.C(CS(=O)(=O)O)O

IUPAC Name

6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-hydroxyethanesulfonic acid

InChIKey

LYYVFHRFIJKPOV-UHFFFAOYSA-N

INCHI

1S/C24H29N7O2.C2H6O4S/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32;3-1-2-7(4,5)6/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);3H,1-2H2,(H,4,5,6)

Isomères SMILES

CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C.C(CS(=O)(=O)O)O

WGK Allemagne

3

Poids moléculaire

573.66

Reaxy-Rn

13079983

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13079983&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Pyrido[2,3-d]pyrimidines Dialkylarylamines Aryl alkyl ketones Pyridinones Aminopyridines and derivatives Methylpyridines Aminopyrimidines and derivatives Imidolactams Vinylogous amides Sulfonyls Alkanesulfonic acids Organosulfonic acids Heteroaromatic compounds Lactams Dialkylamines Azacyclic compounds Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Not available
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Pyrido[2,3-d]pyrimidine - Pyridopyrimidine - Dialkylarylamine - Aryl alkyl ketone - Aryl ketone - Tertiary aliphatic/aromatic amine - Aminopyridine - Aminopyrimidine - Methylpyridine - Pyridinone - Pyridine - Pyrimidine - Imidolactam - Heteroaromatic compound - Vinylogous amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Tertiary amine - Ketone - Lactam - Azacycle - Secondary aliphatic amine - Secondary amine - Amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary alcohol - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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

Propriétés chimiques et physiques

• Solubilité: DMSO <1 mg/mL (<1 mM); Water 50 mg/mL heating (87.15 mM); Ethanol <1 mg/mL (<1 mM)
• Poids moléculaire: 573.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 573.237 Da
• Monoisotopic Mass: 573.237 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 892.000
• 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

XLogP3

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 827022-33-3, the molecular formula is C24H29N7O2·C2H6O4S, and the molecular weight is 573.66 g/mol. InChIKey LYYVFHRFIJKPOV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.