Isopropanol → HCID 178465328, compound

HRID 1120379Notes

Reaction equation

[CH2:57]1[CH2:58][CH2:59][NH:60][CH2:61][CH2:62]1.[CH:63]([OH:64])([CH3:65])[CH3:66].[CH:67]([Cl:68])([Cl:69])[Cl:70].[cH:1]1[c:2]2[c:14]([cH:15][cH:16][cH:56]1)-[c:9]1[c:8]([cH:13][cH:12][cH:11][cH:10]1)[CH:3]2[CH2:4][O:5][C:6](=[O:7])[NH:17][CH:18]([CH3:19])[C:20]([NH:21][CH:22]([CH3:23])[c:24]1[c:25](-[c:31]2[cH:32][cH:33][cH:34][c:35]3[c:36]2[s:37][c:38](-[c:40]2[n:41][c:42]([NH:47][CH2:48][CH2:49][n:50]4[n:51][n:52][cH:53][cH:54]4)[n:43][cH:44][c:45]2[F:46])[cH:39]3)[cH:26][c:27]([F:30])[cH:28][cH:29]1)=[O:55]>>[NH2:17][CH:18]([CH3:19])[C:20]([NH:21][CH:22]([CH3:23])[c:24]1[c:25](-[c:31]2[cH:32][cH:33][cH:34][c:35]3[c:36]2[s:37][c:38](-[c:40]2[n:41][c:42]([NH:47][CH2:48][CH2:49][n:50]4[n:51][n:52][cH:53][cH:54]4)[n:43][cH:44][c:45]2[F:46])[cH:39]3)[cH:26][c:27]([F:30])[cH:28][cH:29]1)=[O:55]

Participants

Reactant 4

HCID 3776Isopropanol

HCID 6212Chloroform

HCID 8082Piperidine

HCID 66999424{1-[1-(4-fluoro-2-{2-[5-fluoro-2-(2-[1,2,3]triazol-1-yl-ethylamino)-pyrimidin-4-yl]-benzo[b]thiophen-7-yl}-phenyl)-ethylcarbamoyl]-ethyl}-carbamic acid 9H-fluoren-9-ylmethyl ester

Product 1

HCID 178465328HCID 178465328, compound

Sources & evidence

ORD record: ord-1b7c046393b445c39739969e2780def1
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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