CAS 172889-26-8|1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine|1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine|1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidi...

General Information

Structure

Molecular Formula

C₁₆H₁₉N₅

Molecular Mass

281.35556

Exact Mass

281.16404563

Charge

InChI

InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)

InChIKey

ZVPDNRVYHLRXLX-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C

Isomeric Smiles

n1(c2ncnc(c2c(n1)c1ccc(cc1)C)N)C(C)(C)C

Calculated Properties

JChem

Acid pKa

19.693546

H Acceptors

H Donor

LogD (pH = 5.5)

2.1727448

LogD (pH = 7.4)

3.170406

Log P

3.2299237

Molar Refractivity

96.5309

Polarizability

33.36805

Polar Surface Area

69.62

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

3.06

LOG S

-3.47

Solubility (Water)

9.53e-02 g/l

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-YlaminePP14-Amino-5-(methylphenyl)-7-(t-butyl)pyrazolo-(3,4-d)pyrimidinePP11-(1,1-Dimethylethyl)-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine4-Amino-1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidineAGL 1872PP1

IUPAC Traditional name

1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

IUPAC name

1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

Registration numbers

Properties

Physical Property

Product Information

Purity

≥98% (HPLC)

Empirical Formula (Hill Notation)

C16H19N5

Certificate of Analysis

Download link

Salt Data

Free Base

Pharmacology Properties

Target

Src

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

DrugBank

DB01809

Drug information: experimental

Sigma Aldrich

P0040

Biochem/physiol Actions
PP1 is a potent and selective Src family protein tyrosine kinase inhibitor.

TRC

A602980

A highly potent and uniquely specific tyrosine kinase inhibitor of a rationally engineered v-Src tyrosine kinase.

Molecule Details

References

PubChem Literature

From Data Sources

• Bain, J., et al.: Biochem. J., 2003, 371, 199 (1995)

• Regan, J., et al.: J. Med. Chem., 45, 2994 (1995)

• Bhat, R., et al.: J. Biol. Chem., 278, 45937 (1995)

• Wilhelm, S., et al.: Cancer Res., 64, 7099

• Alessi, D., et al.: J. Biol. Chem., 270, 27489 (1995)

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Academic Data

Commercial Catalog

Names and Identifiers

Synonyms

IUPAC Traditional name

1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

IUPAC name

1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

Properties

Physical Property

Product Information

Purity

≥98% (HPLC)

Empirical Formula (Hill Notation)

C16H19N5

Certificate of Analysis

Download link

Salt Data

Free Base

Pharmacology Properties

Target

Src

Molecule Details

DrugBank

DB01809

Drug information: experimental

Sigma Aldrich

P0040

Biochem/physiol Actions
PP1 is a potent and selective Src family protein tyrosine kinase inhibitor.

TRC

A602980

A highly potent and uniquely specific tyrosine kinase inhibitor of a rationally engineered v-Src tyrosine kinase.

References

PubChem Literature

From Data Sources

• Bain, J., et al.: Biochem. J., 2003, 371, 199 (1995)

• Regan, J., et al.: J. Med. Chem., 45, 2994 (1995)

• Bhat, R., et al.: J. Biol. Chem., 278, 45937 (1995)

• Wilhelm, S., et al.: Cancer Res., 64, 7099

• Alessi, D., et al.: J. Biol. Chem., 270, 27489 (1995)

Bioactivity

PubChem BioAssay

Molecule

ID:1579