1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-N-[5-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyridin-3-yl]acetamide

2.1.2 InChI

InChI=1S/C16H18N8O2S/c17-7-13(25)20-11-5-10(8-19-9-11)15-22-24-14(26)6-12(21-16(24)27-15)23-3-1-18-2-4-23/h5-6,8-9,18H,1-4,7,17H2,(H,20,25)

2.1.3 InChI Key

LTVKZVGAALCRFW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1)C2=CC(=O)N3C(=N2)SC(=N3)C4=CC(=CN=C4)NC(=O)CN

2.2 Other Identifiers

2.2.1 UNII

5XQC91CO1F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ruc-4

2. Zalunfiban [usan]

3. Ruc4

4. 1448313-27-6

5. 5xqc91co1f

6. 2-amino-n-(4-(5-oxo-7-(piperazin-1-yl)-5h-(1,3,4)thiadiazolo(3,2-a)pyrimidin-2-yl)pyridin-2-yl)acetamide

7. 2-amino-n-[5-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyridin-3-yl]acetamide

8. Zalunfiban [inn]

9. Unii-5xqc91co1f

10. Chembl3114577

11. Schembl15130193

12. Who 11899

13. Ac-36683

14. Hy-119350

15. Cs-0067573

16. 2-amino-n-(5-(5-oxo-7-(piperazin-1-yl)-5h-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyridin-3-yl)acetamide

17. Acetamide, 2-amino-n-(5-(5-oxo-7-(1-piperazinyl)-5h-1,3,4-thiadiazolo(3,2- A)pyrimidin-2-yl)-3-pyridinyl)-

2.4 Create Date

2013-09-02

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈N₈O₂S
Molecular Weight	386.4 g/mol
XLogP3	-1.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	386.12734302 g/mol
Monoisotopic Mass	386.12734302 g/mol
Topological Polar Surface Area	154 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	715
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

RUC-4