Sodium ion → {4-Fluoro-2-[1-methyl-5-({5-[4-(oxetan-3-yl)piperazin-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 101976Notes

Reaction equation

HRID 101976 reaction equation
[Br:37][c:38]1[cH:39][c:40]([NH:46][c:47]2[n:48][cH:49][c:50]([N:53]3[CH2:54][CH2:55][N:56]([CH:59]4[CH2:60][O:61][CH2:62]4)[CH2:57][CH2:58]3)[cH:51][cH:52]2)[c:41](=[O:45])[n:42]([CH3:44])[cH:43]1.[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7]([N:22]2[CH2:23][CH2:24][n:25]3[c:26]4[c:31]([cH:32][c:33]3[C:34]2=[O:35])[CH:30]2[CH2:29][CH2:28][CH:27]4[CH2:36]2)[cH:8][c:9]([F:21])[cH:10][c:11]1[B:12]1[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]1.[C:63](=[O:64])([O-:65])[O-:66].[Na+:67].[Na+:68].[O:70]=[CH:71][N:72]([CH3:73])[CH3:74].[OH2:69]>>[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][c:6]1[c:7]([N:22]2[CH2:23][CH2:24][n:25]3[c:26]4[c:31]([cH:32][c:33]3[C:34]2=[O:35])[CH:30]2[CH2:29][CH2:28][CH:27]4[CH2:36]2)[cH:8][c:9]([F:21])[cH:10][c:11]1-[c:38]1[cH:39][c:40]([NH:46][c:47]2[n:48][cH:49][c:50]([N:53]3[CH2:54][CH2:55][N:56]([CH:59]4[CH2:60][O:61][CH2:62]4)[CH2:57][CH2:58]3)[cH:51][cH:52]2)[c:41](=[O:45])[n:42]([CH3:44])[cH:43]1

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 962WaterHCID 6228DimethylformamideHCID 19660Carbonate IonHCID 580437945-Bromo-1-methyl-3-(5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)pyridin-2(1H)-oneHCID 68096915(4-Fluoro-2-{7-oxo-3,6-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),8-dien-6-yl}-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl Acetate

Product 1

HCID 68096442{4-Fluoro-2-[1-methyl-5-({5-[4-(oxetan-3-yl)piperazin-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-24e00655f072417cbd15607786c632ae
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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