3-BrB-PP1 , CAS No.956025-99-3

CAS: 956025-99-3 Cat. No.: B274636 Molecular Weight: 360.25

Synonyms

3-[(3-bromophenyl)methyl]-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-4-amine | 3-[(3-bromophenyl)methyl]-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-amine | SCHEMBL12436053 | 3-BrB-PP1 | 3BrB-PP1 | 3-[(3-Bromophenyl)methyl]-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

3-[(3-bromophenyl)methyl]-1-tert-butyl-pyrazolo[3, 4-d]pyrimidin-4-amine | 3-[(3-bromophenyl)methyl]-1-tert-butylpyrazolo[3, 4-d]pyrimidin-4-amine | SCHEMBL12436053 | 3-BrB-PP1 | 3BrB-PP1 | 3-[(3-Bromophenyl)methyl]-1-tert-butyl-1H-pyrazolo[3, 4-d]pyrimidin-

Biochemical and Physiological Mechanisms

Small molecule Akt inhibitor.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

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.

Names and Identifiers

• Canonical Smiles: CC(C)(C)N1C2=NC=NC(=C2C(=N1)CC3=CC(=CC=C3)Br)N
• IUPAC Name: 3-[(3-bromophenyl)methyl]-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-amine
• InChIKey: FTICVONBLRGQJW-UHFFFAOYSA-N
• INCHI: 1S/C16H18BrN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)
• Isomeric SMILES: CC(C)(C)N1C2=NC=NC(=C2C(=N1)CC3=CC(=CC=C3)Br)N
• Molecular Weight: 360.25
• Reaxy-Rn: 19181451
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19181451&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: Bromobenzenes Aminopyrimidines and derivatives Imidolactams Aryl bromides Pyrazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[3,4-d]pyrimidine - Aminopyrimidine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Azole - Pyrazole - Azacycle - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen 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

Associated Targets(non-human)

Toxoplasma gondii (4585 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 360.250 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 359.075 Da
• Monoisotopic Mass: 359.075 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 385.000
• 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