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

HRID 1225090Notes

Reaction equation

HRID 1225090 reaction equation
[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]([CH:23]([CH3:24])[CH3:25])[CH2:21][CH2:22]3)[cH:15][cH:16]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1.[C:31]([CH3:32])(=[O:33])[O:34][CH2:35][c:36]1[c:37]([Br:58])[cH:38][c:39]([F:57])[cH:40][c:41]1[N:42]1[C:43](=[O:56])[c:44]2[cH:45][c:46]3[c:50]([n:51]2[CH2:52][CH2:53]1)[CH2:49][C:48]([CH3:54])([CH3:55])[CH2:47]3.[C:59](=[O:60])([O-:61])[O-:62].[CH2:142]1[O:143][CH2:144][CH2:145][O:146][CH2:147]1.[CH3:27][C:28](=[O:29])[O-:30].[K+:26].[Na+:63].[Na+:64].[cH:65]1[cH:66][cH:67][c:68]([P:69]([Pd:70]([P:71]([c:72]2[cH:73][cH:74][cH:75][cH:76][cH:77]2)([c:78]2[cH:79][cH:80][cH:81][cH:82][cH:83]2)[c:84]2[cH:85][cH:86][cH:87][cH:88][cH:89]2)([P:90]([c:91]2[cH:92][cH:93][cH:94][cH:95][cH:96]2)([c:97]2[cH:98][cH:99][cH:100][cH:101][cH:102]2)[c:103]2[cH:104][cH:105][cH:106][cH:107][cH:108]2)[P:109]([c:110]2[cH:111][cH:112][cH:113][cH:114][cH:115]2)([c:116]2[cH:117][cH:118][cH:119][cH:120][cH:121]2)[c:122]2[cH:123][cH:124][cH:125][cH:126][cH:127]2)([c:128]2[cH:129][cH:130][cH:131][cH:132][cH:133]2)[c:134]2[cH:135][cH:136][cH:137][cH:138][cH:139]2)[cH:140][cH:141]1>>[c:2]1(-[c:37]2[c:36]([CH2:35][O:34][C:31]([CH3:32])=[O:33])[c:41]([N:42]3[C:43](=[O:56])[c:44]4[cH:45][c:46]5[c:50]([n:51]4[CH2:52][CH2:53]3)[CH2:49][C:48]([CH3:54])([CH3:55])[CH2:47]5)[cH:40][c:39]([F:57])[cH:38]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]([CH:23]([CH3:24])[CH3:25])[CH2:21][CH2:22]3)[cH:15][cH:16]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1

Participants

9

Reactant 8

HCID 175AcetateHCID 813Potassium CationHCID 923Sodium ion2×HCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 580437585-Bromo-3-(5-(4-isopropylpiperazin-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 AcetateHCID 178420554HCID 178420554, compound

Product 1

HCID 8666125010-[5-Fluoro-2-(acetoxymethyl)-3-[1-methyl-6-oxo-5-({5-[4-(propan-2-yl)piperazin-1-yl]-pyridin-2-yl}amino)-1,6-dihydropyridin-3-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

Sources & evidence

ORD record
ord-0bb5e5dade4e4279ab38d1a149a12e67
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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