Chloride → 3-[[5-amino-4-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]pyrimidin-2-yl]amino]-4-[(2,4-dimethoxyphenyl)methylamino]benzonitrile

HRID 1117943Notes

Reaction equation

HRID 1117943 reaction equation
[C:43](=[O:44])([OH:45])[O-:46].[CH2:52]1[O:53][CH2:54][CH2:55][CH2:56]1.[CH3:1][O:2][c:3]1[c:4]([CH2:5][NH:6][c:7]2[c:8]([NH:15][c:16]3[n:17][cH:18][c:19]([N+:34]([O-:35])=[O:36])[c:20]([NH:22][CH:23]4[CH2:24][CH2:25][O:26][c:27]5[cH:28][cH:29][c:30]([F:33])[cH:31][c:32]54)[n:21]3)[cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]2)[cH:37][cH:38][c:39]([O:41][CH3:42])[cH:40]1.[CH3:48][OH:49].[Cl-:51].[Na+:47].[Na+:50].[OH2:57]>>[CH3:1][O:2][c:3]1[c:4]([CH2:5][NH:6][c:7]2[c:8]([NH:15][c:16]3[n:17][cH:18][c:19]([NH2:34])[c:20]([NH:22][CH:23]4[CH2:24][CH2:25][O:26][c:27]5[cH:28][cH:29][c:30]([F:33])[cH:31][c:32]54)[n:21]3)[cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]2)[cH:37][cH:38][c:39]([O:41][CH3:42])[cH:40]1

Participants

8

Reactant 7

HCID 312ChlorideHCID 769Bicarbonate IonHCID 887MethanolHCID 923Sodium ion2×HCID 962WaterHCID 8028TetrahydrofuranHCID 597270594-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-5-nitropyrimidin-2-yl]amino]benzonitrile

Product 1

HCID 598465173-[[5-amino-4-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]pyrimidin-2-yl]amino]-4-[(2,4-dimethoxyphenyl)methylamino]benzonitrile

Sources & evidence

ORD record
ord-f9e7258d4b17451293370a9ae1d079ca
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

Loading…