Bicarbonate Ion → 4-(9-cyclopentyl-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 96259Notes

Reaction equation

HRID 96259 reaction equation
[C:73](=[O:74])([OH:75])[O-:76].[CH2:55]([N:56]([CH:57]([CH3:58])[CH3:59])[CH:60]([CH3:61])[CH3:62])[CH3:63].[CH3:38][N:39]([C:40]([N:41]([CH3:42])[CH3:43])=[N+:44]1[c:45]2[c:46]([n:47][cH:48][cH:49][cH:50]2)[N+:51]([O-:52])=[N:53]1)[CH3:54].[CH3:78][N:79]([CH3:80])[CH:81]=[O:82].[CH:1]1([N:6]2[c:7]3[c:8]([cH:15][n:16][c:17]([NH:19][c:20]4[c:21]([O:29][CH3:30])[cH:22][c:23]([C:24](=[O:25])[OH:26])[cH:27][cH:28]4)[n:18]3)[N:9]([CH3:14])[C:10](=[O:13])[CH2:11][CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[NH2:64][CH:65]1[CH2:66][CH2:67][N:68]([CH3:71])[CH2:69][CH2:70]1.[Na+:77].[OH2:72].[P-:31]([F:32])([F:33])([F:34])([F:35])([F:36])[F:37]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:15][n:16][c:17]([NH:19][c:20]4[c:21]([O:29][CH3:30])[cH:22][c:23]([C:24](=[O:25])[NH:64][CH:65]5[CH2:66][CH2:67][N:68]([CH3:71])[CH2:69][CH2:70]5)[cH:27][cH:28]4)[n:18]3)[N:9]([CH3:14])[C:10](=[O:13])[CH2:11][CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

Participants

10

Reactant 9

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 27375314-Amino-1-methylpiperidineHCID 426102404-(9-cyclopentyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxybenzoic acidHCID 178484291HCID 178484291, compound

Product 1

HCID 167221904-(9-cyclopentyl-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-f8f41c2d62344e579209924106f401c3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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