3-(5-((2-(Dimethylamino)ethyl)(methyl)amino)pyridin-2-ylamino)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-one → 10-{5-Fluoro-3-[5-({5-[4-(2-fluoroethyl)piperazin-1-yl]pyridine-2-yl}amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl]-2-(acetoxymethyl)phenyl}-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

HRID 1139453ノート

反応式

HRID 1139453 の反応式
[Br:1][c:2]1[cH:3][c:4]([NH:10][c:11]2[n:12][cH:13][c:14]([N:17]3[CH2:18][CH2:19][N:20]([CH2:23][CH2:24][F:25])[CH2:21][CH2:22]3)[cH:15][cH:16]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1.[C:57]([CH3:58])(=[O:59])[O:60][CH2:61][c:62]1[c:63]([Br:84])[cH:64][c:65]([F:83])[cH:66][c:67]1[N:68]1[C:69](=[O:82])[c:70]2[cH:71][c:72]3[c:76]([n:77]2[CH2:78][CH2:79]1)[CH2:75][C:74]([CH3:80])([CH3:81])[CH2:73]3.[CH3:26][N:27]([CH3:28])[CH2:29][CH2:30][N:31]([CH3:32])[c:33]1[cH:34][cH:35][c:36]([NH:37][c:38]2[c:39](=[O:40])[n:41]([CH3:42])[cH:43][c:44]([B:45]3[O:46][C:47]([CH3:48])([CH3:49])[C:50]([CH3:51])([CH3:52])[O:53]3)[cH:54]2)[n:55][cH:56]1>>[c:2]1(-[c:63]2[c:62]([CH2:61][O:60][C:57]([CH3:58])=[O:59])[c:67]([N:68]3[C:69](=[O:82])[c:70]4[cH:71][c:72]5[c:76]([n:77]4[CH2:78][CH2:79]3)[CH2:75][C:74]([CH3:80])([CH3:81])[CH2:73]5)[cH:66][c:65]([F:83])[cH:64]2)[cH:3][c:4]([NH:10][c:11]2[n:12][cH:13][c:14]([N:17]3[CH2:18][CH2:19][N:20]([CH2:23][CH2:24][F:25])[CH2:21][CH2:22]3)[cH:15][cH:16]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1

参加物

4

反応物 3

HCID 580436803-(5-((2-(Dimethylamino)ethyl)(methyl)amino)pyridin-2-ylamino)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-oneHCID 580438405-Bromo-3-(5-(4-(2-fluoroethyl)piperazin-1-yl)pyridin-2-ylamino)-1-methylpyridin-2(1H)-oneHCID 670163042-Bromo-4-fluoro-6-(9-oxo-4,4-dimethyl-1,10diazatricyclo[6.4.0.02,6]-dodeca-2(6),7-dien-10-yl)benzyl Acetate

生成物 1

HCID 8666125810-{5-Fluoro-3-[5-({5-[4-(2-fluoroethyl)piperazin-1-yl]pyridine-2-yl}amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl]-2-(acetoxymethyl)phenyl}-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

出典と根拠

ORDレコード
ord-c6d36d3ff73848529fabc7c4601aab78
出典データセット
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反応ノート

読み込み中…