Acetate → 4-Fluoro-2-(1-methyl-5-(5-(1-methylazetidin-3-yloxy)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl Acetate

HRID 284759Notes

Reaction equation

HRID 284759 reaction equation
[Br:1][c:2]1[cH:3][c:4]([NH:10][c:11]2[n:12][cH:13][c:14]([O:17][CH:18]3[CH2:19][N:20]([CH3:22])[CH2:21]3)[cH:15][cH:16]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1.[C:23]([CH3:24])(=[O:25])[O:26][CH2:27][c:28]1[c:29]([B:49]2[O:50][C:51]([CH3:52])([CH3:53])[C:54]([CH3:55])([CH3:56])[O:57]2)[cH:30][c:31]([F:48])[cH:32][c:33]1[N:34]1[C:35](=[O:47])[c:36]2[n:37]([c:38]3[c:43]([cH:44]2)[CH2:42][CH2:41][CH2:40][CH2:39]3)[CH2:45][CH2:46]1.[C:66]([O-:67])(=[O:68])[CH3:69].[CH3:71][C:72]#[N:73].[K+:63].[K+:64].[K+:65].[Na+:70].[OH2:74].[P:58]([O-:59])([O-:60])([O-:61])=[O:62]>>[c:2]1(-[c:29]2[c:28]([CH2:27][O:26][C:23]([CH3:24])=[O:25])[c:33]([N:34]3[C:35](=[O:47])[c:36]4[n:37]([c:38]5[c:43]([cH:44]4)[CH2:42][CH2:41][CH2:40][CH2:39]5)[CH2:45][CH2:46]3)[cH:32][c:31]([F:48])[cH:30]2)[cH:3][c:4]([NH:10][c:11]2[n:12][cH:13][c:14]([O:17][CH:18]3[CH2:19][N:20]([CH3:22])[CH2:21]3)[cH:15][cH:16]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1

Participants

9

Reactant 8

HCID 175AcetateHCID 813Potassium Cation3×HCID 923Sodium ionHCID 962WaterHCID 1061PhosphateHCID 6342AcetonitrileHCID 580442052-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl AcetateHCID 580442285-Bromo-1-methyl-3-(5-(1-methylazetidin-3-yloxy)pyridin-2-ylamino)pyridin-2(1H)-one

Product 1

HCID 680964534-Fluoro-2-(1-methyl-5-(5-(1-methylazetidin-3-yloxy)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl Acetate

Sources & evidence

ORD record
ord-6d44667b4feb402e96f04152234e7585
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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