Acetic Acid → 2-[[3-Ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]-1,3-thiazole-5-carbonitrile

HRID 91421Notes

Reaction equation

HRID 91421 reaction equation
[C:47](=[O:48])([O-:49])[O-:50].[C:53]([OH:54])(=[O:55])[CH3:56].[CH2:1]([CH3:2])[CH:3]1[CH2:4][CH:5]([NH:30][c:31]2[s:32][c:33]([C:36]#[N:37])[cH:34][n:35]2)[CH2:6][CH:7]1[c:8]1[n:9][n:10][c:11]2[n:12]1[c:13]1[c:14]([n:15][cH:16]2)[n:17]([S:20]([c:21]2[cH:22][cH:23][c:24]([CH3:25])[cH:26][cH:27]2)(=[O:28])=[O:29])[cH:18][cH:19]1.[CH2:38]1[O:39][CH2:40][CH2:41][O:42][CH2:43]1.[CH3:44][CH2:45][OH:46].[Na+:51].[Na+:52]>>[CH2:1]([CH3:2])[CH:3]1[CH2:4][CH:5]([NH:30][c:31]2[s:32][c:33]([C:36]#[N:37])[cH:34][n:35]2)[CH2:6][CH:7]1[c:8]1[n:9][n:10][c:11]2[n:12]1[c:13]1[c:14]([n:15][cH:16]2)[nH:17][cH:18][cH:19]1

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 702EthanolHCID 923Sodium ion2×HCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 768290602-[[3-Ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]-1,3-thiazole-5-carbonitrile

Product 1

HCID 1371061172-[[3-Ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]-1,3-thiazole-5-carbonitrile

Sources & evidence

ORD record
ord-91fce67981124b0aa8786f1b2a447689
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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