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2D Structure
Also known as: Btk-in-30, 2662512-15-2, [(2s,5s)-5-[4-amino-5-[4-(2,3-difluorophenoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]oxan-2-yl]methanol, [(2s,5s)-5-{4-amino-5-[4-(2,3-difluorophenoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl}oxan-2-yl]methanol, Birelentinib [inn], Orb2566759
Molecular Formula
C23H21F2N5O3
Molecular Weight
453.4  g/mol
InChI Key
NQJKXHPWHYRGST-ZBFHGGJFSA-N
FDA UNII
Z2F599L9GD

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(2S,5S)-5-[4-amino-5-[4-(2,3-difluorophenoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]oxan-2-yl]methanol
2.1.2 InChI
InChI=1S/C23H21F2N5O3/c24-17-2-1-3-18(19(17)25)33-15-7-4-13(5-8-15)20-21-22(26)27-12-28-30(21)23(29-20)14-6-9-16(10-31)32-11-14/h1-5,7-8,12,14,16,31H,6,9-11H2,(H2,26,27,28)/t14-,16+/m1/s1
2.1.3 InChI Key
NQJKXHPWHYRGST-ZBFHGGJFSA-N
2.2 Other Identifiers
2.2.1 UNII
Z2F599L9GD
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Btk-in-30

2. 2662512-15-2

3. [(2s,5s)-5-[4-amino-5-[4-(2,3-difluorophenoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]oxan-2-yl]methanol

4. [(2s,5s)-5-{4-amino-5-[4-(2,3-difluorophenoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl}oxan-2-yl]methanol

5. Birelentinib [inn]

6. Orb2566759

7. Z2f599l9gd

8. Schembl23611096

9. Gtpl13735

10. Dzd8586

11. Dzd-8586

12. Compound 14 [wo2021136219a1]

13. Hy-160167

14. Cs-0925921

15. (2s,5s)-5-[4-amino-5-[4-(2,3-difluorophenoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]tetrahydro-2h-pyran-2-methanol

16. 2h-pyran-2-methanol, 5-(4-amino-5-(4-(2,3-difluorophenoxy)phenyl)imidazo(5,1-f)(1,2,4)triazin-7-yl)tetrahydro-, (2s,5s)-

2.4 Create Date
2021-08-21
3 Chemical and Physical Properties
Molecular Weight 453.4 g/mol
Molecular Formula C23H21F2N5O3
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area108
Heavy Atom Count33
Formal Charge0
Complexity643
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1