4-Aminophenol → Birabresib (OTX015)

HRID 289592Notes

Reaction equation

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

Participants

Reactant 6

HCID 4034-Aminophenol

HCID 6228Dimethylformamide

HCID 8028Tetrahydrofuran

HCID 8471Triethylamine

HCID 62493Pivaloyl chloride

HCID 197049212-[7-(4-Chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0,2,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

Product 1

HCID 19704956Birabresib (OTX015)

Sources & evidence

ORD record: ord-9cf8fc8f3b184825977f2346c3b5acf7
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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