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Chemistry

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Also known as: Sy-5609, Sy5609, 2417302-07-7, Tw6044c3o6, 7-dimethylphosphoryl-3-[2-[[(3s)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1h-indole-6-carbonitrile, 1h-indole-6-carbonitrile, 7-(dimethylphosphinyl)-3-(2-(((3s)-6,6-dimethyl-3-piperidinyl)amino)-5-(trifluoromethyl)-4-pyrimidinyl)-

Molecular Formula

C₂₃H₂₆F₃N₆OP

Molecular Weight

490.5 g/mol

InChI Key

JDJOUBVVSQDIRC-AWEZNQCLSA-N

FDA UNII

TW6044C3O6

1 2D Structure

SY-5609

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-dimethylphosphoryl-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile

2.1.2 InChI

InChI=1S/C23H26F3N6OP/c1-22(2)8-7-14(10-30-22)31-21-29-12-17(23(24,25)26)18(32-21)16-11-28-19-15(16)6-5-13(9-27)20(19)34(3,4)33/h5-6,11-12,14,28,30H,7-8,10H2,1-4H3,(H,29,31,32)/t14-/m0/s1

2.1.3 InChI Key

JDJOUBVVSQDIRC-AWEZNQCLSA-N

2.1.4 Canonical SMILES

CC1(CCC(CN1)NC2=NC=C(C(=N2)C3=CNC4=C3C=CC(=C4P(=O)(C)C)C#N)C(F)(F)F)C

2.1.5 Isomeric SMILES

CC1(CC[C@@H](CN1)NC2=NC=C(C(=N2)C3=CNC4=C3C=CC(=C4P(=O)(C)C)C#N)C(F)(F)F)C

2.2 Other Identifiers

2.2.1 UNII

TW6044C3O6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (s)-7-(dimethylphosphoryl)-3-(2-((6,6-dimethylpiperidin- 3-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)-1h-indole- 6-carbonitrile

2. Sy-5609

2.3.2 Depositor-Supplied Synonyms

1. Sy-5609

2. Sy5609

3. 2417302-07-7

4. Tw6044c3o6

5. 7-dimethylphosphoryl-3-[2-[[(3s)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1h-indole-6-carbonitrile

6. 1h-indole-6-carbonitrile, 7-(dimethylphosphinyl)-3-(2-(((3s)-6,6-dimethyl-3-piperidinyl)amino)-5-(trifluoromethyl)-4-pyrimidinyl)-

7. 1h-indole-6-carbonitrile, 7-(dimethylphosphinyl)-3-[2-[[(3s)-6,6-dimethyl-3-piperidinyl]amino]-5-(trifluoromethyl)-4-pyrimidinyl]-

8. Cdk7-in-3

9. Unii-tw6044c3o6

10. Schembl22076284

11. Gtpl11841

12. Ex-a6744

13. Nsc837396

14. At32797

15. Nsc-837396

16. Hy-138293

17. Cs-0147167

18. Sy-0005609

2.4 Create Date

2020-06-27

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₆F₃N₆OP
Molecular Weight	490.5 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	490.18578096 g/mol
Monoisotopic Mass	490.18578096 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	838
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1