Bicarbonate Ion → 4-(9-isopropyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide

HRID 148118Notes

Reaction equation

HRID 148118 reaction equation
[C:71](=[O:72])([OH:73])[O-:74].[CH2:53]([N:54]([CH:55]([CH3:56])[CH3:57])[CH:58]([CH3:59])[CH3:60])[CH3:61].[CH3:36][N:37]([C:38]([N:39]([CH3:40])[CH3:41])=[N+:42]1[c:43]2[c:44]([n:45][cH:46][cH:47][cH:48]2)[N+:49]([O-:50])=[N:51]1)[CH3:52].[CH3:76][N:77]([CH3:78])[CH:79]=[O:80].[CH:1]([CH3:2])([CH3:3])[N:4]1[c:5]2[c:6]([cH:13][n:14][c:15]([NH:17][c:18]3[c:19]([O:27][CH3:28])[cH:20][c:21]([C:22](=[O:23])[OH:24])[cH:25][cH:26]3)[n:16]2)[N:7]([CH3:12])[C:8](=[O:11])[CH2:9][CH2:10]1.[NH2:62][CH:63]1[CH2:64][CH2:65][N:66]([CH3:69])[CH2:67][CH2:68]1.[Na+:75].[OH2:70].[P-:29]([F:30])([F:31])([F:32])([F:33])([F:34])[F:35]>>[CH:1]([CH3:2])([CH3:3])[N:4]1[c:5]2[c:6]([cH:13][n:14][c:15]([NH:17][c:18]3[c:19]([O:27][CH3:28])[cH:20][c:21]([C:22](=[O:23])[NH:62][CH:63]4[CH2:64][CH2:65][N:66]([CH3:69])[CH2:67][CH2:68]4)[cH:25][cH:26]3)[n:16]2)[N:7]([CH3:12])[C:8](=[O:11])[CH2:9][CH2:10]1

Participants

10

Reactant 9

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 27375314-Amino-1-methylpiperidineHCID 686813864-(9-isopropyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoic acidHCID 178484291HCID 178484291, compound

Product 1

HCID 250154664-(9-isopropyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide

Sources & evidence

ORD record
ord-c78e2824d16147a7b44616d7d1219bde
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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