Benzenesulfonic Acid → 3,4-dimethyl-6-(6-(2'-oxo-1,1',2',3-tetrahydrospiro[inden-2,3'-pyrrolo[2,3-b]pyridin]-5-ylamino)pyrimidin-4-carbonyl)benzo[d]oxazol-2(3H)-one

HRID 172087Notes

Reaction equation

HRID 172087 reaction equation
[CH3:51][CH:52]([OH:53])[CH2:54][CH2:55][CH3:56].[Cl:30][c:31]1[cH:32][c:33]([C:37](=[O:38])[c:39]2[cH:40][c:41]3[c:42]([n:43]([CH3:47])[c:44](=[O:46])[o:45]3)[c:48]([CH3:50])[cH:49]2)[n:34][cH:35][n:36]1.[NH2:11][c:12]1[cH:13][c:14]2[c:18]([cH:19][cH:20]1)[CH2:17][C:16]1([CH2:15]2)[C:21](=[O:29])[NH:22][c:23]2[n:24][cH:25][cH:26][cH:27][c:28]21.[c:1]1([S:2]([OH:3])(=[O:4])=[O:5])[cH:6][cH:7][cH:8][cH:9][cH:10]1>>[NH:11]([c:12]1[cH:13][c:14]2[c:18]([cH:19][cH:20]1)[CH2:17][C:16]1([CH2:15]2)[C:21](=[O:29])[NH:22][c:23]2[n:24][cH:25][cH:26][cH:27][c:28]21)[c:31]1[cH:32][c:33]([C:37](=[O:38])[c:39]2[cH:40][c:41]3[c:42]([n:43]([CH3:47])[c:44](=[O:46])[o:45]3)[c:48]([CH3:50])[cH:49]2)[n:34][cH:35][n:36]1

Participants

5

Reactant 4

HCID 7371Benzenesulfonic AcidHCID 223862-PentanolHCID 581811626-(6-chloropyrimidine-4-carbonyl)-3,4-dimethyl-3H-benzoxazol-2-oneHCID 591667225-amino-1,3-dihydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridin]-2'(1'H)-one

Product 1

HCID 583463223,4-dimethyl-6-(6-(2'-oxo-1,1',2',3-tetrahydrospiro[inden-2,3'-pyrrolo[2,3-b]pyridin]-5-ylamino)pyrimidin-4-carbonyl)benzo[d]oxazol-2(3H)-one

Sources & evidence

ORD record
ord-997b54d78255460187cf893d1f78fdca
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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