3-(4-Phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine , 98% , 330786-24-8

CAS NO.：330786-24-8

Empirical Formula: C17H13N5O

Molecular Weight: 303.32

MDL number: MFCD15146640

EINECS: 810-090-0

PRODUCT Properties

• Melting point: >262oC (dec.)
• Boiling point: 577.4±50.0 °C(Predicted)
• Density: 1.380±0.06 g/cm3(Predicted)
• storage temp.: Keep in dark place,Inert atmosphere,Room temperature
• solubility: DMSO (Slightly), Ethanol (Slightly)
• pka: 10.40±0.30(Predicted)
• form: Solid
• color: Pale Brown to Brown
• InChI: InChI=1S/C17H13N5O/c18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H3,18,19,20,21,22)
• InChIKey: YYVUOZULIDAKRN-UHFFFAOYSA-N
• SMILES: C1=NC(N)=C2C(C3=CC=C(OC4=CC=CC=C4)C=C3)=NNC2=N1

Description and Uses

5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyriMidin-4-ylaMine, also known as ibrutinib N-2, is a light brown solid. It can be prepared from 3-Iodo-1H-pyrazolo[3,4-d]pyrimidin-4-amine and 4-phenoxybenzeneboronicacid by Suzuki coupling reaction[1]. Ibrutinib N-2 is often used in the preparation of the marketed drug PCI-32765 (IMBRUVICAVR)[2]. PCI-32765 is aIbrutinib -BTK inhibitor and can be used as an anticancer drug to treat B cell cancers like mantle cell lymphoma and chronic lymphocytic leukemia.

3-(4-Phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine is a useful synthetic intermediate in the synthesis of Ibrutinib (I124970); a highly selective Bruton’s tyrosine kinase (BTK) irreversible inhibitor.

Safety

• Symbol(GHS): GHS07
• Signal word: Warning
• Hazard statements: H302-H315-H319-H335
• Precautionary statements: P261-P305+P351+P338