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Chemistry

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Also known as: Asp015k hydrobromide, Asp-015k hydrobromide, Peficitinib hydrobromide [usan], U55xhz5x6p, 1353219-05-2, 1h-pyrrolo(2,3-b)pyridine-5-carboxamide, 4-((anti-5-hydroxytricyclo(3.3.1.13,7)dec-2-yl)amino)-, hydrobromide (1:1)

Molecular Formula

C₁₈H₂₃BrN₄O₂

Molecular Weight

407.3 g/mol

InChI Key

ZUVPMAPXNYGJQC-OGTXJUTESA-N

FDA UNII

U55XHZ5X6P

1 2D Structure

Peficitinib Hydrobromide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrobromide

2.1.2 InChI

InChI=1S/C18H22N4O2.BrH/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10;/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22);1H/t9?,10-,11+,14?,18?;

2.1.3 InChI Key

ZUVPMAPXNYGJQC-OGTXJUTESA-N

2.1.4 Canonical SMILES

C1C2CC3CC(C2)(CC1C3NC4=C5C=CNC5=NC=C4C(=O)N)O.Br

2.1.5 Isomeric SMILES

C1[C@@H]2CC3(C[C@@H](C2NC4=C5C=CNC5=NC=C4C(=O)N)CC1C3)O.Br

2.2 Other Identifiers

2.2.1 UNII

U55XHZ5X6P

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Asp015k Hydrobromide

2. Asp-015k Hydrobromide

3. Peficitinib Hydrobromide [usan]

4. U55xhz5x6p

5. 1353219-05-2

6. 1h-pyrrolo(2,3-b)pyridine-5-carboxamide, 4-((anti-5-hydroxytricyclo(3.3.1.13,7)dec-2-yl)amino)-, Hydrobromide (1:1)

7. Asp 015k Hydrobromide

8. Unii-u55xhz5x6p

9. Smyraf (tn)

10. Schembl9990237

11. Chembl3137329

12. Schembl14876111

13. Schembl14876113

14. Peficitinib Hydrobromide (jan/usan)

15. Peficitinib Hydrobromide [who-dd]

16. D10721

17. Q27290703

18. 1h-pyrrolo(2,3-b)pyridine-5-carboxamide, 4-((5-hydroxytricyclo(3.3.1.13,7)dec-2-yl)amino)-, Hydrobromide (1:1), Stereoisomer

19. 4-(((1r,2s,3s,5s,7s)-5-hydroxyadamantan-2-yl)amino)-1h-pyrrolo(2,3-b)pyridine-5-carboxamide Monohydrobromide

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₃BrN₄O₂
Molecular Weight	407.3 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	406.10044 g/mol
Monoisotopic Mass	406.10044 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	525
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2