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Sodium Azide → 1-(4-((1H-1,2,3-triazol-1-yl)methyl)benzyl)-N-((6-amino-2,4-dimethylpyridin-3-yl)methyl)-1H-pyrazole-4-carboxamide

HRID 928410
Notes
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Reaction equation

HRID 928410 reaction equation
C(OC(=O)[NH:7][C:8]1[CH:13]=[C:12]([CH3:14])[C:11]([CH2:15][NH:16][C:17]([C:19]2[CH:20]=[N:21][N:22]([CH2:24][C:25]3[CH:30]=[CH:29][C:28]([CH2:31]Cl)=[CH:27][CH:26]=3)[CH:23]=2)=[O:18])=[C:10]([CH3:33])[N:9]=1)(C)(C)C.[N-:35]=[N+:36]=[N-:37].[Na+].[C:39]([Si](C)(C)C)#[CH:40].CCN(C(C)C)C(C)C.O=C1O[C@H]([C@H](CO)O)C([O-])=C1O.[Na+]>CS(C)=O.O.C(OCC)(=O)C.S([O-])([O-])(=O)=O.[Cu+2]>[N:35]1([CH2:31][C:28]2[CH:27]=[CH:26][C:25]([CH2:24][N:22]3[CH:23]=[C:19]([C:17]([NH:16][CH2:15][C:11]4[C:10]([CH3:33])=[N:9][C:8]([NH2:7])=[CH:13][C:12]=4[CH3:14])=[O:18])[CH:20]=[N:21]3)=[CH:30][CH:29]=2)[CH:40]=[CH:39][N:37]=[N:36]1
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

10

Reactant 5

HCID 33557Sodium AzideHCID 66111TrimethylsilylacetyleneHCID 81531DiisopropylethylamineHCID 23667548Sodium AscorbateHCID 58081307[5-({[1-(4-Chloromethyl-benzyl)-1H-pyrazole-4-carbonyl]-amino}-methyl)-4,6-dimethyl-pyridin-2-yl]-carbamic acid tert-butyl ester

Product 1

HCID 58081346
1-(4-((1H-1,2,3-triazol-1-yl)methyl)benzyl)-N-((6-amino-2,4-dimethylpyridin-3-yl)methyl)-1H-pyrazole-4-carboxamide

Reagents, catalysts & solvents 4

HCID 24462Copper SulfateCatalystHCID 679Dimethyl SulfoxideSolventHCID 962WaterSolventHCID 8857Ethyl AcetateSolvent

Conditions

Temperature
60 °C

Procedure

A suspension of [5-({[1-(4-Chloromethyl-benzyl)-1H-pyrazole-4-carbonyl]-amino}-methyl)-4,6-dimethyl-pyridin-2-yl]-carbamic acid tert-butyl ester (100 mg, 0.207 mmol, prepared according to step a) of example 17), sodium azide (13.43 mg, 0.207 mmol), ethynyltrimethylsilane (20.29 mg, 0.207 mmol), DIPEA (3.61 μL, 0.021 mmol), copper sulfate (3.30 mg, 0.021 mmol) and sodium ascorbate (4.09 mg, 0.021 mmol) in 2.5 mL of DMSO and 0.5 mL of water was stirred for 3 hours at 60° C. The mixture was allowed to cool to room temperature, was diluted with ethyl acetate and washed with water. The organic solution was concentrated under reduced pressure. The residue was dissolved in mL of methanol and 2 mL of concentrated aqueous HCl was added. This solution was stirred for 2 hours at 60° C. The volatiles were evaporated under reduced pressure. The residue was adjusted to basic pH with 1N NaOH. The resulting aqueous solution was extracted with ethyl acetate. The organic solution was dried of MgSO4, filtered and concentrated under reduced pressure. The residue was purified by preparative HPLC (Macherey Nagel C18 100×10 mm, Flow 40 mL/min, ACN/water (0.1% TFA) 5/95 over 2 min, then ACN/water (0.1% TFA) 5/95-100/0 over 15 min). The fractions containing product were pooled, freeze-dried and redissolved in methanol. This solution was filtered over a methanol-flushed PL-HCO3-MP resin column, which was subsequently washed twice with 5 mL methanol. The methanolic solution was concentrated under reduced pressure. The residue was taken up in ACN—water and freeze dried to afford the title compound. LCMS (Method A) RtA=0.316; [M+H]+=417.1.

Workup

  1. customprepared
  2. temperatureto cool to room temperature
  3. washwashed with water
  4. concentrationThe organic solution was concentrated under reduced pressure
  5. dissolutionThe residue was dissolved in mL of methanol and 2 mL of concentrated aqueous HCl
  6. additionwas added
  7. stirringThis solution was stirred for 2 hours at 60° C
  8. customThe volatiles were evaporated under reduced pressure
  9. extractionThe resulting aqueous solution was extracted with ethyl acetate
  10. dry with materialThe organic solution was dried of MgSO4
  11. filtrationfiltered
  12. concentrationconcentrated under reduced pressure
  13. customThe residue was purified by preparative HPLC (Macherey Nagel C18 100×10 mm, Flow 40 mL/min, ACN/water (0.1% TFA) 5/95 over 2 min
  14. waitACN/water (0.1% TFA) 5/95-100/0 over 15 min)
  15. additionThe fractions containing product
  16. customfreeze-dried
  17. dissolutionredissolved in methanol
  18. filtrationThis solution was filtered over a methanol-
  19. customflushed PL-HCO3-MP resin column, which
  20. washwas subsequently washed twice with 5 mL methanol
  21. concentrationThe methanolic solution was concentrated under reduced pressure
  22. customfreeze dried

Sources & evidence

ORD record
ord-5a50b22a1ecf4a83ad421ab1d817a109
Source dataset
uspto-grants-2016_03
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US09290485B2

Reaction notes

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On this pageParticipantsConditionsProcedureWorkupSources & evidenceReaction notes