Cas no 956025-99-3 (3BrB-PP1)

3BrB-PP1 structure
3BrB-PP1 structure
Product Name:3BrB-PP1
CAS No:956025-99-3
MF:C16H18BrN5
MW:360.251621723175
CID:1059543
PubChem ID:24865027
Update Time:2024-10-25

3BrB-PP1 Chemical and Physical Properties

Names and Identifiers

    • 4-Amino-1-tert-butyl-3-(3-bromobenzyl)pyrazolo[3,4-d]pyrimidine
    • 3-[(3-bromophenyl)methyl]-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-amine
    • 3-BrB-PP1
    • 3-[(3-Bromophenyl)methyl]-1-(1,1-dimethylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    • 3-[(3-Bromophenyl)methyl]-1-(1,1-dimethylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine (ACI)
    • 3BrB-PP1
    • 3-(3-Bromobenzyl)-1-Tert-Butyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
    • CHEMBL1232415
    • HY-115741
    • 3-[(3-bromophenyl)methyl]-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-4-amine
    • DTXSID40647751
    • PD192906
    • SCHEMBL12436053
    • MS-25684
    • 3-[(3-Bromophenyl)methyl]-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    • 956025-99-3
    • CS-0255140
    • Q27459781
    • starbld0006565
    • G13874
    • CHEBI:194136
    • 3-(3-Bromobenzyl)-1-(tert-butyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    • DXR
    • DB-295106
    • AKOS040758492
    • 1-tert-Butyl-3-(3-bromobenzyl)-1H-pyrazolo[3,4-d]pyrimidine-4-amine
    • 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)
    • InChI Key: FTICVONBLRGQJW-UHFFFAOYSA-N
    • SMILES: BrC1C=C(CC2C3C(=NC=NC=3N)N(C(C)(C)C)N=2)C=CC=1

Computed Properties

  • Exact Mass: 359.07500
  • Monoisotopic Mass: 359.07456g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 22
  • Rotatable Bond Count: 3
  • Complexity: 385
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.4
  • Topological Polar Surface Area: 69.6?2

Experimental Properties

  • PSA: 69.62000
  • LogP: 4.09800

3BrB-PP1 Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
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3BrB-PP1 Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Sodium hydride Solvents: Tetrahydrofuran ;  0 - 23 °C
1.2 Reagents: Dimethyl sulfate ,  Sodium bicarbonate Solvents: 1,4-Dioxane ,  Water ;  reflux
1.3 Solvents: Ethanol ;  reflux
1.4 180 °C
Reference
A small molecule inhibitor selective for a variant ATP-binding site of the chaperonin GroEL
Chapman, Eli; Farr, George W.; Furtak, Krystyna; Horwich, Arthur L., Bioorganic & Medicinal Chemistry Letters, 2009, 19(3), 811-813

Production Method 2

Reaction Conditions
1.1 overnight, 150 °C
Reference
Discovery of a potent protein kinase D inhibitor: insights in the binding mode of pyrazolo[3,4-d]pyrimidine analogues
Verschueren, Klaas; Cobbaut, Mathias; Demaerel, Joachim; Saadah, Lina; Voet, Arnout R. D.; et al, MedChemComm, 2017, 8(3), 640-646

Production Method 3

Reaction Conditions
1.1 8 h, 160 - 180 °C
Reference
Optimizing Small Molecule Inhibitors of Calcium-Dependent Protein Kinase 1 to Prevent Infection by Toxoplasma gondii
Lourido, Sebastian; Zhang, Chao; Lopez, Michael S.; Tang, Keliang; Barks, Jennifer; et al, Journal of Medicinal Chemistry, 2013, 56(7), 3068-3077

Production Method 4

Reaction Conditions
1.1 Reagents: Thionyl chloride
1.2 -
1.3 Reagents: Trimethylsilyldiazomethane
1.4 -
1.5 -
Reference
Preparation of pyrazolopyrimidinamines as modulators of protein trafficking
, World Intellectual Property Organization, , ,

Production Method 5

Reaction Conditions
Reference
Aminopyrazolopyrimidines and related compounds useful for inhibition of alpha-synuclein toxicity and their preparation
, World Intellectual Property Organization, , ,

3BrB-PP1 Raw materials

3BrB-PP1 Preparation Products

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