HCID67330775

trans-4-(4-(Methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-ylamino)cyclohexanecarboxylic acid

4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxylic acid

C16H27N7O2349.43 g/mol

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IDENTITY

结构与身份

标准SMILES: CNc1nc(NC2CCC(C(=O)O)CC2)nc(N2CCN(C)CC2)n1
InChIKey: FOAAJPCFVZWBSD-UHFFFAOYSA-N
分子式: C16H27N7O2
平均分子量: 349.43 g/mol
单同位素质量: 349.22262313

COMPUTED

结构计算性质

已同步

XLogP: -0.6
极性表面积: 107 Å²
氢键供体: 3
氢键受体: 9
可旋转键: 5
重原子: 25
形式电荷: 0
复杂度: 436

ALIASES

名称与别名

共 7 条

SCHEMBL2241452SCHEMBL2241464FOAAJPCFVZWBSD-HAQNSBGRSA-NFOAAJPCFVZWBSD-UHFFFAOYSA-N4-{[4-(methylamino)-6-(4-methyl-1-piperazinyl)-1,3,5-triazin-2-yl]amino}cyclohexanecarboxylic acidtrans-4-(4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-ylamino) cyclohexanecarboxylic acidtrans-4-(4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-ylamino)cyclohexanecarboxylic acid

REACTIONS

参与反应

4 条

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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uspto-grants-2011_08 · 10.6084/m9.figshare.5104873.v1 · US07994317B2

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