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Hydrochloric Acid → 3-(8-(5,6-dimethoxypyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)-N-(2-oxoindolin-5-yl)benzamide hydrochloride

HRID 1755375
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HRID 1755375 반응식
[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([NH:11][C:12]2[C:13]3[N:14]([CH:27]=[CH:28][N:29]=3)[N:15]=[C:16]([C:18]3[CH:19]=[C:20]([CH:24]=[CH:25][CH:26]=3)[C:21]([OH:23])=O)[CH:17]=2)=[N:7][C:8]=1[O:9][CH3:10].[NH2:30][C:31]1[CH:32]=[C:33]2[C:37](=[CH:38][CH:39]=1)[NH:36][C:35](=[O:40])[CH2:34]2.CN1C=CN=C1.CCN=C=NCCCN(C)C.[ClH:58]>CN(C=O)C.O.C(OCC)(=O)C>[ClH:58].[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([NH:11][C:12]2[C:13]3[N:14]([CH:27]=[CH:28][N:29]=3)[N:15]=[C:16]([C:18]3[CH:19]=[C:20]([CH:24]=[CH:25][CH:26]=3)[C:21]([NH:30][C:31]3[CH:32]=[C:33]4[C:37](=[CH:38][CH:39]=3)[NH:36][C:35](=[O:40])[CH2:34]4)=[O:23])[CH:17]=2)=[N:7][C:8]=1[O:9][CH3:10]
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참가 물질

9

반응물 5

HCID 313Hydrochloric AcidHCID 13901-MethylimidazoleHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 27732135-Amino-2-oxindoleHCID 715343363-(8-(5,6-Dimethoxypyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid

생성물 1

HCID 86682730
3-(8-(5,6-dimethoxypyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)-N-(2-oxoindolin-5-yl)benzamide hydrochloride
수율 2%

시약·촉매·용매 3

HCID 962Water용매HCID 6228Dimethylformamide용매HCID 8857Ethyl Acetate용매

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온도
50 °C

실험 절차

A mixture of 3-(8-(5,6-dimethoxypyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid (100 mg, 0.26 mmol), 5-aminoindolin-2-one (38 mg, 0.26 mmol), 1-methyl-1H-imidazole (84 mg, 1.02 mmol) and EDCI (196 mg, 1.02 mmol) in DMF (3 mL) was stirred at 50° C. for 48 h. Ethyl acetate (5 mL) and water (5 mL) were added. The organic layer was separated and the aqueous phase was extracted with ethyl acetate (20 mL). The organic phases were combined and washed with brine (10 mL) then dried over Na2SO4. The residue was concentrated and purified by prep-HPLC (Gemini 5u C18 150×21.2 mm; inject volume: 3 mL/inj, flow rate: 20 mL/min; wavelength: 214 nm and 254 nm; gradient conditions: 25% acetonitrile/75% water (0.1% TFA, v/v) initially, proceeding to 50% acetonitrile/50% water (0.1% TFA, v/v) in a linear fashion over 9 min) to give a residue that was treated with 0.5 mL HCl and the suspension stirred for 5 min. Concentration gave 3-(8-(5,6-dimethoxypyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)-N-(2-oxoindolin-5-yl)benzamide hydrochloride (2.3 mg, 2%) as a yellow solid. 1H NMR (300 MHz, DMSO): δ 10.67 (s, 1H), 10.36 (s, 1H), 10.31 (s, 1H), 8.88 (s, 1H), 8.51-8.47 (m, 2H), 8.20-8.12 (m, 3H), 7.75-7.68 (m, 2H), 7.54-7.44 (m, 2H), 7.09 (d, 1H, J=8.1 Hz), 6.81 (d, 1H, J=7.8 Hz), 4.03 (s, 3H), 3.78 (s, 3H), 3.08 (s, 2H). LC-MS: [M+H]+, 522, tR=1.48 min, HPLC: 99.05% at 214 nm, 96.91% at 254 nm, tR=5.184 min.

후처리

  1. customThe organic layer was separated
  2. extractionthe aqueous phase was extracted with ethyl acetate (20 mL)
  3. washwashed with brine (10 mL)
  4. dry with materialthen dried over Na2SO4
  5. concentrationThe residue was concentrated
  6. custompurified by prep-HPLC (Gemini 5u C18 150×21.2 mm
  7. waitgradient conditions: 25% acetonitrile/75% water (0.1% TFA, v/v) initially, proceeding to 50% acetonitrile/50% water (0.1% TFA, v/v) in a linear fashion over 9 min
  8. custom) to give a residue that
  9. stirringthe suspension stirred for 5 min
  10. concentrationConcentration

출처 및 근거

ORD 기록
ord-2c27a759a903414ab6d4e0063342fcf6
출처 데이터셋
uspto-grants-2015_10
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09169259B2

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