Acetic Acid → 1-{3-Fluoro-4-[6-methoxy-7-(2-methyl-octahydro-cyclopenta[c]pyrrol-5-ylmethoxy)-quinazolin-4-yloxy]-phenyl}-3-phenylacetyl-thiourea

HRID 91143Notes

Reaction equation

HRID 91143 reaction equation
[C:52]([OH:53])(=[O:54])[CH3:55].[CH2:44]=[O:45].[F:1][c:2]1[cH:3][c:4]([NH:31][C:32](=[S:33])[NH:34][C:35]([CH2:36][c:37]2[cH:38][cH:39][cH:40][cH:41][cH:42]2)=[O:43])[cH:5][cH:6][c:7]1[O:8][c:9]1[n:10][cH:11][n:12][c:13]2[cH:14][c:15]([O:21][CH2:22][CH:23]3[CH2:24][CH:25]4[CH:26]([CH2:27][NH:28][CH2:29]4)[CH2:30]3)[c:16]([O:19][CH3:20])[cH:17][c:18]12.[Na+:50].[O-:46][C:47]([OH:48])=[O:49].[OH2:51]>>[F:1][c:2]1[cH:3][c:4]([NH:31][C:32](=[S:33])[NH:34][C:35]([CH2:36][c:37]2[cH:38][cH:39][cH:40][cH:41][cH:42]2)=[O:43])[cH:5][cH:6][c:7]1[O:8][c:9]1[n:10][cH:11][n:12][c:13]2[cH:14][c:15]([O:21][CH2:22][CH:23]3[CH2:24][CH:25]4[CH:26]([CH2:27][N:28]([CH3:47])[CH2:29]4)[CH2:30]3)[c:16]([O:19][CH3:20])[cH:17][c:18]12

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 712FormaldehydeHCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 11365445N-[[4-[7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-ylmethoxy)-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide

Product 1

HCID 578102431-{3-Fluoro-4-[6-methoxy-7-(2-methyl-octahydro-cyclopenta[c]pyrrol-5-ylmethoxy)-quinazolin-4-yloxy]-phenyl}-3-phenylacetyl-thiourea

Sources & evidence

ORD record
ord-18605f1593a14343b071b17c9d688d0d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

Loading…