1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

2.1.2 InChI

InChI=1S/C8H10IN5/c1-4(2)14-8-5(6(9)13-14)7(10)11-3-12-8/h3-4H,1-2H3,(H2,10,11,12)

2.1.3 InChI Key

OZULUFUHMFFLQF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)N1C2=NC=NC(=C2C(=N1)I)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 862730-04-9

2. 3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3. 1h-pyrazolo[3,4-d]pyrimidin-4-amine, 3-iodo-1-(1-methylethyl)-

4. Schembl868687

5. Dtxsid80648005

6. Amy31821

7. Bcp32899

8. Mfcd12196866

9. Zinc36056299

10. Akos015998914

11. Cs-w019087

12. Ds-18497

13. Db-128395

14. A863254

15. 1-isopropyl-3-iodo-1h-pyrazolo[3,4-d]pyrimidine-4-amine

16. 3-iodo-1-isopropyl-1h-pyrazolo[3,4-d] Pyrimidin-4-amine

17. 3-iodo-1-(propan-2-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine

18. 3-iodo-1-(1-methylethyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine

2.3 Create Date

2008-09-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₀IN₅
Molecular Weight	303.10 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	302.99809 g/mol
Monoisotopic Mass	302.99809 g/mol
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	212
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

CAS 862730-04-9