IMR-687

Synopsis, Chemistry

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12 Drug(s) in Development

12 Drug(s) in Development

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Also known as: 2062661-53-2, Imr-687, Tovinontrine [usan], Ck1598, Af68722, W248y1akor

Molecular Formula

C₂₁H₂₆N₆O₂

Molecular Weight

394.5 g/mol

InChI Key

GWGNPYYVGANHRJ-GDBMZVCRSA-N

FDA UNII

W248Y1AKOR

IMR-687 is under investigation in clinical trial NCT04474314 (A Study of IMR-687 in Subjects With Sickle Cell Disease).

1 2D Structure

IMR-687

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one

2.1.2 InChI

InChI=1S/C21H26N6O2/c1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15/h2,5-6,9,12,14-16H,3-4,7-8,10-11,13H2,1H3,(H,25,28)/t14-,16-/m1/s1

2.1.3 InChI Key

GWGNPYYVGANHRJ-GDBMZVCRSA-N

2.1.4 Canonical SMILES

CC1CN(CC1C2=CN3C(=CN=C3C4CCOCC4)C(=O)N2)CC5=NC=CC=N5

2.1.5 Isomeric SMILES

C[C@@H]1CN(C[C@H]1C2=CN3C(=CN=C3C4CCOCC4)C(=O)N2)CC5=NC=CC=N5

2.2 Other Identifiers

2.2.1 UNII

W248Y1AKOR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2062661-53-2

2. Imr-687

3. Tovinontrine [usan]

4. Ck1598

5. Af68722

6. W248y1akor

7. Imr687

8. Ck-1598

9. Af-68722

10. 6-((3s,4s)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl)-3-tetrahydropyran-4-yl-7himidazo(1,5-a)pyrazin-8-one

11. Imidazo(1,5-a)pyrazin-8(7h)-one, 6-((3s,4s)-4-methyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl)-3-(tetrahydro-2h-pyran-4-yl)-

12. Tovinontrine [inn]

13. Unii-w248y1akor

14. Tovinontrine [who-dd]

15. Chembl4297290

16. Schembl20358493

17. Bdbm426313

18. Ex-a5357

19. Us10513524, Compound (p3

20. Who 11327

21. Hy-109193

22. Cs-0119133

23. 6-((3s,4s)-4-methyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl)-3-(tetrahydro-2h-pyran-4-yl)imidazo(1,5-a)pyrazin-8(7h)-one

24. 6-[(3s,4s)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7h-imidazo[1,5-a]pyrazin-8-one

2.4 Create Date

2017-03-16

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₆N₆O₂
Molecular Weight	394.5 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	394.21172409 g/mol
Monoisotopic Mass	394.21172409 g/mol
Topological Polar Surface Area	85.2 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	631
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1