Dimethyl Sulfoxide → tert-butyl N-[1-[3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate

HRID 300410Notes

Reaction equation

HRID 300410 reaction equation
[Br:1][c:2]1[n:3]([CH2:24][C:25]#[C:26][CH3:27])[c:4]2[c:5]([cH:6][n:7][n:8]([CH2:11][c:12]3[n:13][c:14]4[cH:15][cH:16][cH:17][cH:18][c:19]4[c:20]([CH3:22])[n:21]3)[c:9]2=[O:10])[n:23]1.[CH3:62][S:63]([CH3:64])=[O:65].[NH:28]1[CH2:29][CH:30]([NH:34][C:35]([O:36][C:37]([CH3:38])([CH3:39])[CH3:40])=[O:41])[CH2:31][CH2:32][CH2:33]1.[NH:48]1[CH2:49][CH2:50][CH2:51][CH:52]([NH:53][C:54](=[O:55])[O:56][C:57]([CH3:58])([CH3:59])[CH3:60])[CH2:61]1.[Na+:42].[Na+:43].[O-:44][C:45](=[O:46])[O-:47].[OH2:66]>>[c:2]1([N:28]2[CH2:29][CH:30]([NH:34][C:35]([O:36][C:37]([CH3:38])([CH3:39])[CH3:40])=[O:41])[CH2:31][CH2:32][CH2:33]2)[n:3]([CH2:24][C:25]#[C:26][CH3:27])[c:4]2[c:5]([cH:6][n:7][n:8]([CH2:11][c:12]3[n:13][c:14]4[cH:15][cH:16][cH:17][cH:18][c:19]4[c:20]([CH3:22])[n:21]3)[c:9]2=[O:10])[n:23]1

Participants

7

Reactant 6

HCID 679Dimethyl SulfoxideHCID 923Sodium ion2×HCID 962WaterHCID 19660Carbonate IonHCID 42330413-(Boc-amino)piperidine2×HCID 160377782-Bromo-3-(but-2-ynyl)-5-(4-methyl-quinazolin-2-ylmethyl)-3,5-dihydro-imidazo[4,5-d]pyridazin-4-one

Product 1

HCID 21054567tert-butyl N-[1-[3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-4-oxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate

Sources & evidence

ORD record
ord-b21040629d8e42539765aa2c6d2bc738
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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