Sodium ion → 4-(5-((1,1-dioxidohexahydro-5H-isothiazolo[2,3-a]pyrazin-5-yl)methyl)-2-((5-fluoro-6-methoxy-3-pyridinyl)amino)-3-pyridinyl)-N,N-bis(4-methoxybenzyl)-6-methyl-1,3,5-triazin-2-amine

HRID 1236951Notes

Reaction equation

HRID 1236951 reaction equation
[C:61]([BH3-:62])#[N:63].[CH2:12]1[O:13][CH2:14][CH2:15][CH2:16]1.[CH3:17][O:18][c:19]1[cH:20][cH:21][c:22]([CH2:23][N:24]([c:25]2[n:26][c:27](-[c:32]3[c:33]([NH:40][c:41]4[cH:42][n:43][c:44]([O:48][CH3:49])[c:45]([F:47])[cH:46]4)[n:34][cH:35][c:36]([CH:37]=[O:38])[cH:39]3)[n:28][c:29]([CH3:31])[n:30]2)[CH2:50][c:51]2[cH:52][cH:53][c:54]([O:57][CH3:58])[cH:55][cH:56]2)[cH:59][cH:60]1.[CH3:65][CH2:66][O-:67].[CH3:69][CH2:70][O-:71].[CH3:72][CH2:73][O-:74].[CH3:75][CH2:76][O-:77].[Na+:64].[S:1]1(=[O:10])(=[O:11])[CH2:2][CH2:3][CH:4]2[N:5]1[CH2:6][CH2:7][NH:8][CH2:9]2.[Ti+4:68]>>[S:1]1(=[O:10])(=[O:11])[CH2:2][CH2:3][CH:4]2[N:5]1[CH2:6][CH2:7][N:8]([CH2:37][c:36]1[cH:35][n:34][c:33]([NH:40][c:41]3[cH:42][n:43][c:44]([O:48][CH3:49])[c:45]([F:47])[cH:46]3)[c:32](-[c:27]3[n:26][c:25]([N:24]([CH2:23][c:22]4[cH:21][cH:20][c:19]([O:18][CH3:17])[cH:60][cH:59]4)[CH2:50][c:51]4[cH:52][cH:53][c:54]([O:57][CH3:58])[cH:55][cH:56]4)[n:30][c:29]([CH3:31])[n:28]3)[cH:39]1)[CH2:9]2

Participants

8

Reactant 7

HCID 923Sodium ionHCID 8028TetrahydrofuranHCID 114942Titanium cation (4+)HCID 1194401-Hydroxyethyl radical4×HCID 498716Cyano-borohydrideHCID 59215775Hexahydro-2H-isothiazolo[2,3-a]pyrazine 1,1-dioxideHCID 715003625-(4-(Bis(4-methoxybenzyl)amino)-6-methyl-1,3,5-triazin-2-yl)-6-(5-fluoro-6-methoxypyridin-3-ylamino)nicotinaldehyde

Product 1

HCID 666116654-(5-((1,1-dioxidohexahydro-5H-isothiazolo[2,3-a]pyrazin-5-yl)methyl)-2-((5-fluoro-6-methoxy-3-pyridinyl)amino)-3-pyridinyl)-N,N-bis(4-methoxybenzyl)-6-methyl-1,3,5-triazin-2-amine

Sources & evidence

ORD record
ord-a3ffa33fd838470abda3c80ac57ca764
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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