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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

CAS 330786-24-8
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 Weight 303.32 g/mol
Molecular Formula C17H13N5O
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass303.11201006 g/mol
Monoisotopic Mass303.11201006 g/mol
Topological Polar Surface Area89.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity381
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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