Chloride → tert-butyl N-[2-[[5-amino-4-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]pyrimidin-2-yl]amino]-4-fluorophenyl]carbamate

HRID 2319025Notes

Reaction equation

HRID 2319025 reaction equation
[C:38](=[O:39])([OH:40])[O-:41].[CH2:47]1[O:48][CH2:49][CH2:50][CH2:51]1.[CH3:43][OH:44].[Cl-:46].[F:1][c:2]1[cH:3][c:4]([NH:16][c:17]2[n:18][cH:19][c:20]([N+:35]([O-:36])=[O:37])[c:21]([NH:23][CH:24]3[CH2:25][CH2:26][O:27][c:28]4[c:29]([F:34])[cH:30][cH:31][cH:32][c:33]43)[n:22]2)[c:5]([NH:8][C:9]([O:10][C:11]([CH3:12])([CH3:13])[CH3:14])=[O:15])[cH:6][cH:7]1.[Na+:42].[Na+:45].[OH2:52]>>[F:1][c:2]1[cH:3][c:4]([NH:16][c:17]2[n:18][cH:19][c:20]([NH2:35])[c:21]([NH:23][CH:24]3[CH2:25][CH2:26][O:27][c:28]4[c:29]([F:34])[cH:30][cH:31][cH:32][c:33]43)[n:22]2)[c:5]([NH:8][C:9]([O:10][C:11]([CH3:12])([CH3:13])[CH3:14])=[O:15])[cH:6][cH:7]1

Participants

8

Reactant 7

HCID 312ChlorideHCID 769Bicarbonate IonHCID 887MethanolHCID 923Sodium ion2×HCID 962WaterHCID 8028TetrahydrofuranHCID 66970498tert-butyl N-[4-fluoro-2-[[4-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate

Product 1

HCID 66970667tert-butyl N-[2-[[5-amino-4-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]pyrimidin-2-yl]amino]-4-fluorophenyl]carbamate

Sources & evidence

ORD record
ord-bb090d479fc74145b229e5263d3a03fa
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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