PF 4800567 hydrochloride - ≥98% , CAS No.1391052-28-0

CAS: 1391052-28-0 Cat. No.: P287835 Molecular Weight: 396.27 PubChem CID: 71751553

GRADE & PURITY ≥98%

Synonyms

BHN7WPV2AE | PF-4800567 HCl | SCHEMBL18921541 | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-, hydrochloride (1:1) | 3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride |

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Product Describtion:

casein kinase 1ε inhibitor

Specifications

Synonyms

BHN7WPV2AE | PF-4800567 HCl | SCHEMBL18921541 | 1H-Pyrazolo[3, 4-d]pyrimidin-4-amine, 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-, hydrochloride (1:1) | 3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3, 4-d]pyrimidin-4-amine;hydrochloride |

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Selective casein kinase 1εinhibitor; displays 22-fold greater potency towards CK1εthan CK1δ(IC50values are 32 and 711 nM for CK1εand CK1δrespectively). ATP competitive. Displays minimal effect on the circadian clock.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCC1N2C3=NC=NC(=C3C(=N2)COC4=CC(=CC=C4)Cl)N.Cl
• IUPAC Name: 3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
• InChIKey: QZXZQMUZEHTFHD-UHFFFAOYSA-N
• INCHI: 1S/C17H18ClN5O2.ClH/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12;/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21);1H
• Isomeric SMILES: C1COCCC1N2C3=NC=NC(=C3C(=N2)COC4=CC(=CC=C4)Cl)N.Cl
• PubChem CID: 71751553
• Molecular Weight: 396.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyrimidines
      • Subclass Pyrazolo[3,4-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrimidines
• Subclass: Pyrazolo[3,4-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[3,4-d]pyrimidines
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Aminopyrimidines and derivatives Chlorobenzenes Aryl chlorides Oxanes Imidolactams Heteroaromatic compounds Pyrazoles Dialkyl ethers Azacyclic compounds Oxacyclic compounds Hydrochlorides Hydrocarbon derivatives Primary amines Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[3,4-d]pyrimidine - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Oxane - Pyrimidine - Benzenoid - Imidolactam - Azole - Pyrazole - Heteroaromatic compound - Oxacycle - Azacycle - Dialkyl ether - Ether - Hydrochloride - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organic oxygen compound - Primary amine - Organonitrogen compound - Organic nitrogen compound - Amine - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolo[3,4-d]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to but and not sharing a nitrogen atom with a pyrimidine 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 39.63, Max Conc. mM: 100
• Molecular Weight: 396.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 395.092 Da
• Monoisotopic Mass: 395.092 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 439.000
• 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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