홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /반응

Trifluoroacetic acid → HCID 66611377, 화합물

HRID 1812232
노트
인쇄 미리보기

반응식

HRID 1812232 반응식
COC1C=CC(C[N:8](CC2C=CC(OC)=CC=2)[C:9]2[N:14]=[C:13]([CH3:15])[N:12]=[C:11]([C:16]3[CH:17]=[C:18]([C:31]([N:33]4[CH2:38][CH2:37][N:36]([S:39]([CH3:42])(=[O:41])=[O:40])[CH2:35][CH2:34]4)=O)[CH:19]=[N:20][C:21]=3[NH:22][C:23]3[CH:24]=[N:25][C:26]([O:29][CH3:30])=[CH:27][CH:28]=3)[N:10]=2)=CC=1.[CH2:54]([Mg]Br)[CH3:55].[OH-].[Na+].[C:60]([OH:66])([C:62]([F:65])([F:64])[F:63])=[O:61]>C1COCC1.S(O)(C(F)(F)F)(=O)=O.CC(C)[O-].[Ti+4].CC(C)[O-].CC(C)[O-].CC(C)[O-]>[F:63][C:62]([F:65])([F:64])[C:60]([OH:66])=[O:61].[CH3:30][O:29][C:26]1[N:25]=[CH:24][C:23]([NH:22][C:21]2[C:16]([C:11]3[N:12]=[C:13]([CH3:15])[N:14]=[C:9]([NH2:8])[N:10]=3)=[CH:17][C:18]([C:31]3([N:33]4[CH2:38][CH2:37][N:36]([S:39]([CH3:42])(=[O:40])=[O:41])[CH2:35][CH2:34]4)[CH2:55][CH2:54]3)=[CH:19][N:20]=2)=[CH:28][CH:27]=1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

9

반응물 5

HCID 6422Trifluoroacetic acidHCID 14798Sodium HydroxideHCID 66611409(5-(4-(Bis(4-methoxybenzyl)amino)-6-methyl-1,3,5-triazin-2-yl)-6-(6-methoxypyridin-3-ylamino)pyridin-3-yl)(4-(methylsulfonyl)piperazin-1-yl)methanoneHCID 178418443HCID 178418443, 화합물HCID 178461630HCID 178461630, 화합물

생성물 1

HCID 66611377
HCID 66611377, 화합물
수율 4.57%

시약·촉매·용매 3

HCID 11026Titanium isopropoxide촉매HCID 62406Trifluoromethanesulfonic acid촉매HCID 8028Tetrahydrofuran용매

실험 절차

A solution of (5-(4-(bis(4-methoxybenzyl)amino)-6-methyl-1,3,5-triazin-2-yl)-6-(6-methoxypyridin-3-ylamino)pyridin-3-yl)(4-(methylsulfonyl)piperazin-1-yl)methanone (0.163 g, 0.220 mmol) and titanium (IV) isopropoxide (0.194 mL, 0.661 mmol) in THF (2 mL) at 0° C. under nitrogen was treated dropwise with ethylmagnesium bromide (1.0 M solution in tert-butyl methyl ether; 1.322 mL, 1.322 mmol). The reaction was warmed to ambient temperature and an additional 3 equiv. EtMgBr was added. After 1 h, the reaction was quenched with ice and DCM, and was filtered through Celite® (diatomaceous earth) rinsing with copious amounts of DCM. The reaction was partitioned between water and DCM. The aqueous layer was extracted with DCM (3×) and the combined organic extracts were dried over anhydrous sodium sulfate, filtered, and concentrated in vacuo to give an orange solid. The solid was taken up in TFA (1.5 mL) and 20 drops TfOH was added from a Pasteur pipette. The resulting mixture was sealed and heated at 80° C. for 1 h. The reaction was cooled in an ice bath and treated with ice and 10 N NaOH until basic. The reaction was partitioned between water and DCM. The aqueous layer was extracted with DCM (3×) and the combined organic extracts were dried over anhydrous sodium sulfate, filtered, and concentrated in vacuo. This material was dissolved in DMSO and purified by prep HPLC (5-50% MeCN/H2O with 0.1% TFA). Product-containing fractions were concentrated to give 4-(2-(6-methoxypyridin-3-ylamino)-5-(1-(4-(methylsulfonyl)piperazin-1-yl)cyclopropyl)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine 2,2,2-trifluoroacetate (0.0063 g, 10.07 μmol, 4.57% yield) as an orange solid. m/z (ESI, +ve ion) 512 (M+H)+. 1H NMR (400 MHz, d6-DMSO) δ 11.80 (s, 1H); 8.68 (d, J=2.3 Hz, 1H); 8.52 (d, J=2.5 Hz, 1H); 8.27 (d, J=2.2 Hz, 1H); 8.16 (dd, J=8.8, 2.7 Hz, 1H); 7.90 (br. s., 1H); 7.74 (br. s., 1H); 6.83 (d, J=8.8 Hz, 1H); 3.85 (s, 3H); 3.01-3.23 (m, 4H); 2.84 (s, 3H); 2.60-2.79 (m, 4H); 2.44 (s, 3H); 1.00-1.13 (m, 2H); 0.84-0.97 (m, 2H).

후처리

  1. customthe reaction was quenched with ice and DCM
  2. filtrationwas filtered through Celite® (diatomaceous earth)
  3. washrinsing with copious amounts of DCM
  4. customThe reaction was partitioned between water and DCM
  5. extractionThe aqueous layer was extracted with DCM (3×)
  6. dry with materialthe combined organic extracts were dried over anhydrous sodium sulfate
  7. filtrationfiltered
  8. concentrationconcentrated in vacuo
  9. customto give an orange solid
  10. customThe resulting mixture was sealed
  11. temperatureheated at 80° C. for 1 h
  12. temperatureThe reaction was cooled in an ice bath
  13. customThe reaction was partitioned between water and DCM
  14. extractionThe aqueous layer was extracted with DCM (3×)
  15. dry with materialthe combined organic extracts were dried over anhydrous sodium sulfate
  16. filtrationfiltered
  17. concentrationconcentrated in vacuo
  18. dissolutionThis material was dissolved in DMSO
  19. custompurified by prep HPLC (5-50% MeCN/H2O with 0.1% TFA)
  20. concentrationProduct-containing fractions were concentrated

출처 및 근거

ORD 기록
ord-cc3506b4ed2849abb1fb1b97c06ce8b2
출처 데이터셋
uspto-grants-2013_01
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08362241B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트