CAS 1420478-88-1

1 2D Structure

CAS 1420478-88-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C18H18BrN5O2/c19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21)/t13-/m0/s1

2.1.3 InChI Key

DLXYYJDQLZHBNU-ZDUSSCGKSA-N

2.1.4 Canonical SMILES

C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C3=NC(=C4N3C=CN=C4N)Br

2.1.5 Isomeric SMILES

C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C3=NC(=C4N3C=CN=C4N)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1420478-88-1

2. Benzyl (2s)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate

3. 1-pyrrolidinecarboxylic Acid, 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-, Phenylmethyl Ester, (2s)-

4. Benzyl (2s)-2-{8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl}pyrrolidine-1-carboxylate

5. Benzyl (2s)-2-{8-amino-1-bromoimidazo[1,5-a]pyrazin-3-ylpyrrolidine-1-carboxylate

6. Schembl14651434

7. Dtxsid301112019

8. Amy12399

9. Mfcd30184899

10. Zinc144306025

11. Ac-30657

12. As-53182

13. Cs-0049898

14. P16170

15. A902889

16. (s)-benzyl2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate

17. Benzyl (s)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate

2.3 Create Date

2013-03-21

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₈BrN₅O₂
Molecular Weight	416.3 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	415.06439 g/mol
Monoisotopic Mass	415.06439 g/mol
Topological Polar Surface Area	85.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	504
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

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CAS 1420478-88-1

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