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2-Methyl-2H-pyrazol-3-ylamine → (6S)-7-[(3,4-difluorophenyl)methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one

HRID 589
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HRID 589 반응식
COC[C@@H]1Cn2cc(-c3nc(Cl)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1.Cn1nccc1N>CC1CCCO1.CN(C)c1ccccc1-c1ccccc1P(C1CCCCC1)C1CCCCC1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C([O-])[O-].[Cs+].[Cs+].[Pd].[Pd]>COC[C@@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1
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참가 물질

7

반응물 2

HCID 1369272-Methyl-2H-pyrazol-3-ylamineHCID 129116843(6S)-2-(2-chloro-5-methylpyrimidin-4-yl)-7-[(3,4-difluorophenyl)methyl]-6-(methoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one

생성물 1

HCID 129116707(6S)-7-[(3,4-difluorophenyl)methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one수율 55.03%

시약·촉매·용매 4

HCID 10796
Cesium carbonate
시약
HCID 27342172-(Dicyclohexylphosphino)-2'-(dimethylamino)biphenyl촉매
HCID 9811564Bis(dibenzylideneacetone)palladium촉매
HCID 73012-Methyltetrahydrofuran용매

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온도
80 °C

실험 절차

2016-05-18 **time temp comment** 1 14:20 21 (S)-2-(2-chloro-5-methylpyrimidin-4-yl)-7-(3,4-difluorobenzyl)-6-(methoxymethyl)-6,7-dihydroimidazo[1,2-a]pyrazin-8(5H)-one (2.2 g, 5.07 mmol), 1-methyl-1H-pyrazol-5-amine (0.754 g, 7.61 mmol) and cesium carbonate (3.30 g, 10.14 mmol) was charged to a 100mL reactor. 2-methyl tetrahydrofuran (1.2 L) and water (0.120 L) was charged. Degassed (6x vac/N2) 14:25 21 2'-(dicyclohexylphosphanyl)-N,N-dimethyl-[1,1'-biphenyl]-2-amine (dave phos) (0.160 g, 0.41 mmol) and Pd2dba3 (0.186 g, 0.20 mmol) was added. degassed (6x vac/N2). 14:25 21 heated to 80 magnetic stirrer under nitrogen. IPC1 (1,5h) SFC-MS indicates 9.5% conversion. 2016-05-19 08:00 reflux IPC2 (18h) SFC-MS indicates 66% conversion. 14.00 reflux IPC3 (23h) SFC-MS indicates 72% conversion. The reaction mixture was cooled to 40°C and 1 eq. of catalyst and ligand was added, 0.17g Pd and 0.15g Davefos. degassed 6 times. Jacket to 80°C , stirred over night. 2016-05-20 07:45 reflux IPC4 42h complete conversion. 1.19 g of silicycle was added and the temperature was set to ambient. . 10:18:07 rt the mixture was filtered through a celite filter (25µ). the filter cake was washed with EtOAc (2x 10 ml). 10:30:44 rt the filtrate was transfered to a sep funnel and washed with aq citric acid (0,5M, 15 ml) and water (5 ml). Unfortunately when washing with water some diluted HCl was used, so the reaction mixture was basified with bicarbonate solution prior to the final water wash. The organic layer was evaporated to a solid, 2.7g Material sent to SSL for separation 2016-05-23. Yield after chromatography: 1.38g

출처 및 근거

ORD 기록
ord-2d0a333d9cfc43c6a6709471b22f0443
출처 데이터셋
750 AstraZeneca ELN dataset
원본 링크
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