Hydrochloric Acid → Tris(1,1-dimethylethyl) 2-{2-chloro-5-fluoro-6-[3-methyl-3-(1-pyrrolidinyl)-1-azetidinyl]-4-pyrimidinyl}-1,1,2-hydrazinetricarboxylate

HRID 2328552Notes

Reaction equation

HRID 2328552 reaction equation
[CH3:22][C:23]([CH3:24])([CH3:25])[O:26][C:27](=[O:28])[N:29]([N:30]([C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37])[c:38]1[n:39][c:40]([Cl:46])[n:41][c:42]([Cl:45])[c:43]1[F:44])[C:47](=[O:48])[O:49][C:50]([CH3:51])([CH3:52])[CH3:53].[CH3:3][C:4]1([N:8]2[CH2:9][CH2:10][CH2:11][CH2:12]2)[CH2:5][NH:6][CH2:7]1.[CH:13]([N:14]([CH2:15][CH3:16])[CH:17]([CH3:18])[CH3:19])([CH3:20])[CH3:21].[ClH:1].[ClH:2].[O:54]=[CH:55][N:56]([CH3:57])[CH3:58]>>[CH3:3][C:4]1([N:8]2[CH2:9][CH2:10][CH2:11][CH2:12]2)[CH2:5][N:6]([c:42]2[n:41][c:40]([Cl:46])[n:39][c:38]([N:30]([N:29]([C:27]([O:26][C:23]([CH3:22])([CH3:24])[CH3:25])=[O:28])[C:47](=[O:48])[O:49][C:50]([CH3:51])([CH3:52])[CH3:53])[C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37])[c:43]2[F:44])[CH2:7]1

Participants

6

Reactant 5

HCID 313Hydrochloric Acid2×HCID 6228DimethylformamideHCID 81531DiisopropylethylamineHCID 534404171-(3-Methylazetidin-3-yl)pyrrolidineHCID 58000755Tris(1,1-dimethylethyl) 2-(2,6-dichloro-5-fluoro-4-pyrimidinyl)-1,1,2-hydrazinetricarboxylate

Product 1

HCID 86636990Tris(1,1-dimethylethyl) 2-{2-chloro-5-fluoro-6-[3-methyl-3-(1-pyrrolidinyl)-1-azetidinyl]-4-pyrimidinyl}-1,1,2-hydrazinetricarboxylate

Sources & evidence

ORD record
ord-446ac8dd39404dfca7c57429634fcb8a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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