1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

2.1.2 InChI

InChI=1S/C17H18Cl2N6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)

2.1.3 InChI Key

AMADCPJVPLUGQO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(CCN(CC1)C2=NC3=NNC(=C3N=C2)C4=C(C(=CC=C4)Cl)Cl)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Iacs-13909

2. 2160546-07-4

3. 1-[3-(2,3-dichlorophenyl)-2h-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

4. 1-(3-(2,3-dichlorophenyl)-1h-pyrazolo[3,4-b]pyrazin-6-yl)-4-methylpiperidin-4-amine

5. 1-(3-(2,3-dichlorophenyl)-2h-pyrazolo[3,4-b]pyrazin-6-yl)-4-methylpiperidin-4-amine

6. Schembl19641152

7. Bbp 398

8. Bbp-398

9. Us10280171, Example 1

10. Bdbm384117

11. Glxc-26922

12. Ex-a4355

13. S9703

14. Akos040759720

15. Ac-36570

16. Ms-26129

17. Hy-137092

18. Cs-0136474

19. F82752

20. U9y

2.3 Create Date

2018-01-29

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₈Cl₂N₆
Molecular Weight	377.3 g/mol
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	83.7
Heavy Atom Count	25
Formal Charge	0
Complexity	472
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

BBP 398