Acetic Acid → 7-[6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

HRID 664008Notes

Reaction equation

HRID 664008 reaction equation
[C:54]([BH3-:55])#[N:56].[CH2:62]=[O:63].[CH3:58][C:59](=[O:60])[OH:61].[CH3:64][OH:65].[Cl:1][c:2]1[c:3]([C:50]([F:51])([F:52])[F:53])[cH:4][c:5]2[c:6]([nH:7][c:8]([CH2:10][CH2:11][CH:12]3[CH2:13][CH:14]([NH:16][CH2:17][CH:18]4[CH2:19][CH:20]([n:28]5[cH:29][cH:30][c:31]6[c:32]5[n:33][cH:34][n:35][c:36]6[NH:37][CH2:38][c:39]5[c:40]([O:47][CH3:48])[cH:41][c:42]([O:45][CH3:46])[cH:43][cH:44]5)[CH:21]5[CH:22]4[O:23][C:24]([CH3:26])([CH3:27])[O:25]5)[CH2:15]3)[n:9]2)[cH:49]1.[Na+:57]>>[Cl:1][c:2]1[c:3]([C:50]([F:51])([F:52])[F:53])[cH:4][c:5]2[c:6]([nH:7][c:8]([CH2:10][CH2:11][CH:12]3[CH2:13][CH:14]([N:16]([CH2:17][CH:18]4[CH2:19][CH:20]([n:28]5[cH:29][cH:30][c:31]6[c:32]5[n:33][cH:34][n:35][c:36]6[NH:37][CH2:38][c:39]5[c:40]([O:47][CH3:48])[cH:41][c:42]([O:45][CH3:46])[cH:43][cH:44]5)[CH:21]5[CH:22]4[O:23][C:24]([CH3:26])([CH3:27])[O:25]5)[CH3:54])[CH2:15]3)[n:9]2)[cH:49]1

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 712FormaldehydeHCID 887MethanolHCID 923Sodium ionHCID 498716Cyano-borohydrideHCID 178490991HCID 178490991, compound

Product 1

HCID 1784909927-[6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

Sources & evidence

ORD record
ord-87c2e8ceec1349de81b135f7628092ce
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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