ETP 45658 - ≥98%(HPLC) , CAS No.1198357-79-7

CAS: 1198357-79-7 Cat. No.: E288420 Molecular Weight: 311.34

GRADE & PURITY ≥98%(HPLC)

Synonyms

3-[1-Methyl-4-(4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidin-6-ylphenol | 3-[1-Methyl-4-(4-morpholinyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3-[1-Methyl-4-(4-morpholinyl)-1H-pyrazolo[3, 4-d]pyrimidin-6-ylphenol | 3-[1-Methyl-4-(4-morpholinyl)-1H-pyrazolo[3, 4-d]pyrimidin-6-yl]phenol

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

PI 3-kinase inhibitors (PI3-Kα, PI3-Kδ, PI3-Kβ and PI3-Kγ have IC50 values ​​of 22, 30, 129 and 710 nM, respectively). It also inhibits DNA-PK and mTOR (IC50 values ​​are 70.6 and 152 nM, respectively). Inhibit the proliferation of a variety of cancer cel

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

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CN1C2=C(C=N1)C(=NC(=N2)C3=CC(=CC=C3)O)N4CCOCC4
• IUPAC Name: 3-(1-methyl-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-6-yl)phenol
• InChIKey: BJVRNXSHJLDZJR-UHFFFAOYSA-N
• INCHI: 1S/C16H17N5O2/c1-20-15-13(10-17-20)16(21-5-7-23-8-6-21)19-14(18-15)11-3-2-4-12(22)9-11/h2-4,9-10,22H,5-8H2,1H3
• Isomeric SMILES: CN1C2=C(C=N1)C(=NC(=N2)C3=CC(=CC=C3)O)N4CCOCC4
• Molecular Weight: 311.34
• Reaxy-Rn: 24179013
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24179013&ln=

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: Dialkylarylamines Aminopyrimidines and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Morpholines Imidolactams Benzene and substituted derivatives Pyrazoles Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[3,4-d]pyrimidine - Dialkylarylamine - Aminopyrimidine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Morpholine - Oxazinane - Pyrimidine - Imidolactam - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Ether - Dialkyl ether - Oxacycle - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - 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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 31.13, Max Conc. mM: 100
• Molecular Weight: 311.340 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 311.138 Da
• Monoisotopic Mass: 311.138 Da
• Topological Polar Surface Area: 76.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 406.000
• 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