3MB-PP1 - ≥97% , CAS No.956025-83-5

CAS: 956025-83-5 Cat. No.: M274828 Molecular Weight: 295.38

GRADE & PURITY ≥97%

Synonyms

1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1-(1,1-dimethylethyl)-3-[(3-methylphenyl)methyl]- | DTXSID20647754 | GTPL7188 | 1-tert-Butyl-3-((3-methylphenyl)methyl)pyrazolo(3,4-d)pyrimidin-4-amine | 5-Fluoro-2,4-pyrimidinedione | 1-(1,1-Dimethylethyl)-3-[(3-methyl

Storage

Protected from light,Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions.

Specifications

Synonyms

1H-Pyrazolo[3, 4-d]pyrimidin-4-amine, 1-(1, 1-dimethylethyl)-3-[(3-methylphenyl)methyl]- | DTXSID20647754 | GTPL7188 | 1-tert-Butyl-3-((3-methylphenyl)methyl)pyrazolo(3, 4-d)pyrimidin-4-amine | 5-Fluoro-2, 4-pyrimidinedione | 1-(1, 1-Dimethylethyl)-3-[(3-methyl

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Specific bulky tyrosine kinase inhibitor that can target mutant kinases with an enlarged catalytic pocket without interfering with wild-type Plk1.

Storage

Protected from light, Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200709
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200709
• Canonical Smiles: CC1=CC(=CC=C1)CC2=NN(C3=NC=NC(=C23)N)C(C)(C)C
• IUPAC Name: 1-tert-butyl-3-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• InChIKey: FYCOTGCSHZKHPR-UHFFFAOYSA-N
• INCHI: 1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)
• Isomeric SMILES: CC1=CC(=CC=C1)CC2=NN(C3=NC=NC(=C23)N)C(C)(C)C
• Molecular Weight: 295.38
• Reaxy-Rn: 11729617
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11729617&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: Toluenes Aminopyrimidines and derivatives Imidolactams Pyrazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[3,4-d]pyrimidine - Aminopyrimidine - Toluene - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Pyrazole - Azole - Heteroaromatic compound - Azacycle - Organopnictogen compound - Organic nitrogen compound - Primary amine - Organonitrogen compound - Amine - Hydrocarbon derivative - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMF: 30 mg/ml； DMSO: 20 mg/ml；Ethanol: 1 mg/ml
• Molecular Weight: 295.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 295.18 Da
• Monoisotopic Mass: 295.18 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 380.000
• 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