Acetate → (2-{4,4-Dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl}-4-fluoro-6-{1-methyl-5-[(1-methyl-5-{[methyl(oxetan-3-yl)amino]methyl}-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridin-3-yl}phenyl)methyl Acetate

HRID 1215691Notes

Reaction equation

HRID 1215691 reaction equation
[Br:1][c:2]1[cH:3][c:4]([NH:10][c:11]2[n:12][n:13]([CH3:23])[c:14]([CH2:16][N:17]([CH:18]3[CH2:19][O:20][CH2:21]3)[CH3:22])[cH:15]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1.[C:24]([CH3:25])(=[O:26])[O:27][CH2:28][c:29]1[c:30]([N:45]2[C:46](=[O:59])[c:47]3[s:48][c:49]4[c:53]([c:54]3[CH2:55][CH2:56]2)[CH2:52][C:51]([CH3:57])([CH3:58])[CH2:50]4)[cH:31][c:32]([F:44])[cH:33][c:34]1[B:35]1[O:36][C:37]([CH3:38])([CH3:39])[C:40]([CH3:41])([CH3:42])[O:43]1.[C:60]([O-:61])(=[O:62])[CH3:63].[CH3:65][C:66]#[N:67].[Na+:64]>>[c:2]1(-[c:34]2[c:29]([CH2:28][O:27][C:24]([CH3:25])=[O:26])[c:30]([N:45]3[C:46](=[O:59])[c:47]4[s:48][c:49]5[c:53]([c:54]4[CH2:55][CH2:56]3)[CH2:52][C:51]([CH3:57])([CH3:58])[CH2:50]5)[cH:31][c:32]([F:44])[cH:33]2)[cH:3][c:4]([NH:10][c:11]2[n:12][n:13]([CH3:23])[c:14]([CH2:16][N:17]([CH:18]3[CH2:19][O:20][CH2:21]3)[CH3:22])[cH:15]2)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1

Participants

6

Reactant 5

HCID 175AcetateHCID 923Sodium ionHCID 6342AcetonitrileHCID 580437865-Bromo-1-methyl-3-(1-methyl-5-((methyl(oxetan-3-yl)amino)methyl)-1H-pyrazol-3-ylamino)pyridin-2(1H)-oneHCID 67016224(2-{4,4-Dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl}-4-fluoro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl Acetate

Product 1

HCID 58043683(2-{4,4-Dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl}-4-fluoro-6-{1-methyl-5-[(1-methyl-5-{[methyl(oxetan-3-yl)amino]methyl}-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridin-3-yl}phenyl)methyl Acetate

Sources & evidence

ORD record
ord-8be9e62a92414ed89625eed49b28efa6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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