Sodium ion → HCID 59402355, compound

HRID 2333100Notes

Reaction equation

HRID 2333100 reaction equation
[Br:16][c:17]1[cH:18][cH:19][c:20]2[c:25]([cH:26]1)[CH2:24][N:23]([c:27]1[n:28][c:29]([NH2:40])[n:30][c:31]([N:33]3[CH2:34][CH2:35][N:36]([CH3:39])[CH2:37][CH2:38]3)[cH:32]1)[CH:22]([CH3:41])[CH2:21]2.[CH2:50]1[O:51][CH2:52][CH2:53][O:54][CH2:55]1.[CH3:1][n:2]1[n:3][c:4]([B:7]2[O:8][C:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[O:15]2)[cH:5][cH:6]1.[Cl:57][Pd:58]([Cl:59])([PH:60]([C:61]([CH3:62])([CH3:63])[CH3:64])([C:65]([CH3:66])([CH3:67])[CH3:68])[c:69]1[cH:70][cH:71][c:72]([N:73]([CH3:74])[CH3:75])[cH:76][cH:77]1)[PH:78]([c:79]1[cH:80][cH:81][c:82]([N:83]([CH3:84])[CH3:85])[cH:86][cH:87]1)([C:88]([CH3:89])([CH3:90])[CH3:91])[C:92]([CH3:93])([CH3:94])[CH3:95].[N:48]#[N:49].[Na+:42].[Na+:43].[O-:44][C:45](=[O:46])[O-:47].[OH2:56]>>[CH3:1][n:2]1[n:3][c:4](-[c:17]2[cH:18][cH:19][c:20]3[c:25]([cH:26]2)[CH2:24][N:23]([c:27]2[n:28][c:29]([NH2:40])[n:30][c:31]([N:33]4[CH2:34][CH2:35][N:36]([CH3:39])[CH2:37][CH2:38]4)[cH:32]2)[CH:22]([CH3:41])[CH2:21]3)[cH:5][cH:6]1

Participants

9

Reactant 8

HCID 923Sodium ion2×HCID 947NitrogenHCID 962WaterHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 27600771-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleHCID 594023174-(7-bromo-3-methyl-3,4-dihydroisoquinolin-2(1H)-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amineHCID 178482906HCID 178482906, compound

Product 1

HCID 59402355HCID 59402355, compound

Sources & evidence

ORD record
ord-d8e12740cb254d5ea16bdf26564367c6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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