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

HRID 113423Notes

Reaction equation

HRID 113423 reaction equation
[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+:25](=[O:26])[O-:27])[c:20]([S:22][C:23]#[N:24])[n:21]3)[cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]2)[cH:28][cH:29][c:30]([O:32][CH3:33])[cH:31]1.[CH3:48][S:49]([CH3:50])=[O:51].[CH:52]([N:53]([CH2:54][CH3:55])[CH:56]([CH3:57])[CH3:58])([CH3:59])[CH3:60].[ClH:34].[F:35][c:36]1[cH:37][c:38]2[c:43]([cH:44][cH:45]1)[O:42][CH2:41][CH2:40][CH:39]2[NH2:46].[OH2:47]>>[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+:25](=[O:26])[O-:27])[c:20]([NH:46][CH:39]4[c:38]5[cH:37][c:36]([F:35])[cH:45][cH:44][c:43]5[O:42][CH2:41][CH2:40]4)[n:21]3)[cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]2)[cH:28][cH:29][c:30]([O:32][CH3:33])[cH:31]1

Participants

7

Reactant 6

HCID 313Hydrochloric AcidHCID 679Dimethyl SulfoxideHCID 962WaterHCID 81531DiisopropylethylamineHCID 162444136-fluoro-3,4-dihydro-2H-1-benzopyran-4-amineHCID 566052112-(5-Cyano-2-{[(2,4-dimethoxyphenyl)methyl]amino}anilino)-5-nitropyrimidin-4-yl thiocyanate

Product 1

HCID 597270594-[(2,4-dimethoxyphenyl)methylamino]-3-[[4-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-5-nitropyrimidin-2-yl]amino]benzonitrile

Sources & evidence

ORD record
ord-7a89dc4a42214191bbcb4e088a4865c7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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