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CHEMISTRY
Discover Molecule Insights

DEVELOPMENTS

12 Drugs in Development

12 Drugs in Development

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Synopsis

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Chemistry

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Also known as: Msc2360844, 1305267-37-1, Ioa244, Ioa-244, 6k8fc2tf54, Msc-2360844

Molecular Formula

C₂₆H₂₇FN₄O₅S

Molecular Weight

526.6 g/mol

InChI Key

NFHSJYKXENYICE-UHFFFAOYSA-N

FDA UNII

6K8FC2TF54

1 2D Structure

Roginolisib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-ylmethanone

2.1.2 InChI

InChI=1S/C26H27FN4O5S/c27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-6-4-18(5-7-19)16-29-8-12-35-13-9-29/h1-7H,8-17H2

2.1.3 InChI Key

NFHSJYKXENYICE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1COCCN1CC2=CC=C(C=C2)N3C4=C(CS(=O)(=O)C5=C4C=CC=C5F)C(=N3)C(=O)N6CCOCC6

2.2 Other Identifiers

2.2.1 UNII

6K8FC2TF54

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Msc2360844

2. 1305267-37-1

3. Ioa244

4. Ioa-244

5. 6k8fc2tf54

6. Msc-2360844

7. [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4h-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-ylmethanone

8. (6-fluoro-1,4-dihydro-1-(4-(4-morpholinylmethyl)phenyl)-5,5-dioxido(1)benzothiopyrano(4,3-c)pyrazol-3-yl)-4-morpholinylmethanone

9. [6-fluoro-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-5,5-dioxido[1]benzothiopyrano[4,3-c]pyrazol-3-yl]-4-morpholinylmethanone

10. 6-fluoro-1-(4-((morpholin-4-yl)methyl)phenyl)-3-(morpholine-4-carbonyl)-1h,4h-5lambda6-thiochromeno(4,3-c)pyrazole-5,5-dione

11. 6-fluoro-1-{4-[(morpholin-4-yl)methyl]phenyl}-3-(morpholine-4-carbonyl)-1h,4h-5lambda6-thiochromeno[4,3-c]pyrazole-5,5-dione

12. Methanone, (6-fluoro-1,4-dihydro-1-(4-(4-morpholinylmethyl)phenyl)-5,5-dioxido(1)benzothiopyrano(4,3-c)pyrazol-3-yl)-4-morpholinyl-

13. Methanone, [6-fluoro-1,4-dihydro-1-[4-(4-morpholinylmethyl)phenyl]-5,5-dioxido[1]benzothiopyrano[4,3-c]pyrazol-3-yl]-4-morpholinyl-

14. Unii-6k8fc2tf54

15. Schembl12849

16. Chembl3683575

17. Bdbm169989

18. Nsc827886

19. Nsc-827886

20. Hy-135827

21. Cs-0114316

22. Us9073940, 339

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₇FN₄O₅S
Molecular Weight	526.6 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	526.16861931 g/mol
Monoisotopic Mass	526.16861931 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	914
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