CAS 330786-24-8

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Also known as: 330786-24-8, 4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidine, Ibrutinib n-2, Ibrutinib deacryloylpiperidine, 3-(4-phenoxyphenyl)-2h-pyrazolo[3,4-d]pyrimidin-4-amine, Mfcd20270360

Molecular Formula

C₁₇H₁₃N₅O

Molecular Weight

303.32 g/mol

InChI Key

YYVUOZULIDAKRN-UHFFFAOYSA-N

1 2D Structure

CAS 330786-24-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

2.1.2 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)

2.1.3 InChI Key

YYVUOZULIDAKRN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=C4C(=NC=NC4=NN3)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 330786-24-8

2. 4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidine

3. Ibrutinib N-2

4. Ibrutinib Deacryloylpiperidine

5. 3-(4-phenoxyphenyl)-2h-pyrazolo[3,4-d]pyrimidin-4-amine

6. Mfcd20270360

7. 1h-pyrazolo[3,4-d]pyrimidin-4-amine, 3-(4-phenoxyphenyl)-

8. Ibrutinib Impurity 8

9. Ibt4a

10. 3-[4-phenoxyphenyl]pyrazole

11. Schembl200349

12. Chembl1242204

13. Bcp08092

14. Cs-m2418

15. Zinc64527573

16. Akos024464512

17. Akos032949962

18. Ds-7365

19. Sb74532

20. 3-(4-phenoxy-phenyl)-1(2)h-pyrazole

21. Ac-28742

22. Da-25126

23. Hy-78727

24. Sy032999

25. Ft-0696694

26. A852276

27. Z2753057767

28. 4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidine; 3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₃N₅O
Molecular Weight	303.32 g/mol
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	303.11201006 g/mol
Monoisotopic Mass	303.11201006 g/mol
Topological Polar Surface Area	89.7 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	381
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1