Bicarbonate Ion → 3-methoxy-4-[[5-methyl-6-oxidanylidene-9-(phenylmethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

HRID 2320640Notes

Reaction equation

HRID 2320640 reaction equation
[C:75](=[O:76])([OH:77])[O-:78].[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[N:8]1[c:9]2[c:10]([cH:17][n:18][c:19]([NH:21][c:22]3[c:23]([O:31][CH3:32])[cH:24][c:25]([C:26](=[O:27])[OH:28])[cH:29][cH:30]3)[n:20]2)[N:11]([CH3:16])[C:12](=[O:15])[CH2:13][CH2:14]1.[CH2:57]([N:58]([CH:59]([CH3:60])[CH3:61])[CH:62]([CH3:63])[CH3:64])[CH3:65].[CH3:40][N:41]([C:42]([N:43]([CH3:44])[CH3:45])=[N+:46]1[c:47]2[c:48]([n:49][cH:50][cH:51][cH:52]2)[N+:53]([O-:54])=[N:55]1)[CH3:56].[CH3:80][N:81]([CH3:82])[CH:83]=[O:84].[NH2:66][CH:67]1[CH2:68][CH2:69][N:70]([CH3:73])[CH2:71][CH2:72]1.[Na+:79].[OH2:74].[P-:33]([F:34])([F:35])([F:36])([F:37])([F:38])[F:39]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[N:8]1[c:9]2[c:10]([cH:17][n:18][c:19]([NH:21][c:22]3[c:23]([O:31][CH3:32])[cH:24][c:25]([C:26](=[O:27])[NH:66][CH:67]4[CH2:68][CH2:69][N:70]([CH3:73])[CH2:71][CH2:72]4)[cH:29][cH:30]3)[n:20]2)[N:11]([CH3:16])[C:12](=[O:15])[CH2:13][CH2:14]1

Participants

10

Reactant 9

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 27375314-Amino-1-methylpiperidineHCID 581539094-(9-benzyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl amino)-3-methoxy-benzoic acidHCID 178484291HCID 178484291, compound

Product 1

HCID 426103603-methoxy-4-[[5-methyl-6-oxidanylidene-9-(phenylmethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

Sources & evidence

ORD record
ord-e58b3e892358492d95ac86d52b512fb2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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