Sodium ion → {4-Fluoro-2-[1-methyl-5-({5-[4-methylpiperazin-1-yl]pyridin-2-yl}amino)-6-oxo-1,6-dihydropyridin-3-yl]-6-{7-oxo-3,6-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),8-dien-6-yl}phenyl}methyl Acetate

HRID 296390Notes

Reaction equation

HRID 296390 reaction equation
[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7]([Br:28])[cH:8][c:9]([F:27])[cH:10][c:11]1[N:12]1[CH2:13][CH2:14][n:15]2[c:16]3[c:21]([cH:22][c:23]2[C:24]1=[O:25])[CH:20]1[CH2:19][CH2:18][CH:17]3[CH2:26]1.[C:60](=[O:61])([O-:62])[O-:63].[CH3:29][n:30]1[c:31](=[O:59])[c:32]([NH:45][c:46]2[n:47][cH:48][c:49]([N:52]3[CH2:53][CH2:54][N:55]([CH3:58])[CH2:56][CH2:57]3)[cH:50][cH:51]2)[cH:33][c:34]([B:36]2[O:37][C:38]([CH3:39])([CH3:40])[C:41]([CH3:42])([CH3:43])[O:44]2)[cH:35]1.[CH3:66][O:67][CH2:68][CH2:69][O:70][CH3:71].[Na+:64].[Na+:65]>>[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7](-[c:34]2[cH:33][c:32]([NH:45][c:46]3[n:47][cH:48][c:49]([N:52]4[CH2:53][CH2:54][N:55]([CH3:58])[CH2:56][CH2:57]4)[cH:50][cH:51]3)[c:31](=[O:59])[n:30]([CH3:29])[cH:35]2)[cH:8][c:9]([F:27])[cH:10][c:11]1[N:12]1[CH2:13][CH2:14][n:15]2[c:16]3[c:21]([cH:22][c:23]2[C:24]1=[O:25])[CH:20]1[CH2:19][CH2:18][CH:17]3[CH2:26]1

Participants

6

Reactant 5

HCID 923Sodium ion2×HCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 580437641-methyl-3-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-oneHCID 68096577(2-Bromo-4-fluoro-6-{7-oxo-3,6-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),8-dien-6-yl}phenyl)methyl acetate

Product 1

HCID 68096615{4-Fluoro-2-[1-methyl-5-({5-[4-methylpiperazin-1-yl]pyridin-2-yl}amino)-6-oxo-1,6-dihydropyridin-3-yl]-6-{7-oxo-3,6-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),8-dien-6-yl}phenyl}methyl Acetate

Sources & evidence

ORD record
ord-da96f2bd4466484488af2ea6136b6cef
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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