G-5555 hydrochloride (1648863-90-4 free base)
HIT212670884
sdf文件结构编辑类似物检索
HIT ID: HIT212670884
Cas No: 2319590-15-1
分子式: C25H26Cl2N6O3
分子量: 529.42
常用名: G-5555 hydrochloride (1648863-90-4 free base)
常用名: G-5555 hydrochloride (1648863-90-4 free base)
氢键受体数 (HBA): 8
氢键供体数 (HBD): 2
LogP: 2.825811
IUPAC: 6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)-8-{[(2r,5r)-5-amino-1,3-dioxan-2-yl]methyl}-7H,8H-pyrido[2,3-d]pyrimidin-7-one hydrochloride
IUPAC: 6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)-8-{[(2r,5r)-5-amino-1,3-dioxan-2-yl]methyl}-7H,8H-pyrido[2,3-d]pyrimidin-7-one hydrochloride
SMILES: Cl.CNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 |wU:30.31,wD:27.27,(11.77,,;7.81,-3.1,;7.81,-1.56,;6.48,-.79,;6.48,.75,;5.14,1.52,;3.81,.75,;2.48,1.52,;1.14,.75,;-.19,1.52,;-.19,3.06,;-1.52,3.83,;-2.86,3.06,;-2.86,1.52,;-1.52,.75,;-1.52,-.79,;-4.19,3.83,;-4.19,5.37,;-5.53,6.14,;-6.86,5.37,;-6.86,3.83,;-8.19,3.06,;-5.53,3.06,;1.14,-.79,;-.19,-1.56,;2.48,-1.56,;2.48,-3.1,;1.14,-3.87,;-.19,-3.1,;-1.52,-3.87,;-1.52,-5.41,;-2.86,-6.18,;-.19,-6.18,;1.14,-5.41,;3.81,-.79,;5.14,-1.56,)|
SMILES: Cl.CNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 |wU:30.31,wD:27.27,(11.77,,;7.81,-3.1,;7.81,-1.56,;6.48,-.79,;6.48,.75,;5.14,1.52,;3.81,.75,;2.48,1.52,;1.14,.75,;-.19,1.52,;-.19,3.06,;-1.52,3.83,;-2.86,3.06,;-2.86,1.52,;-1.52,.75,;-1.52,-.79,;-4.19,3.83,;-4.19,5.37,;-5.53,6.14,;-6.86,5.37,;-6.86,3.83,;-8.19,3.06,;-5.53,3.06,;1.14,-.79,;-.19,-1.56,;2.48,-1.56,;2.48,-3.1,;1.14,-3.87,;-.19,-3.1,;-1.52,-3.87,;-1.52,-5.41,;-2.86,-6.18,;-.19,-6.18,;1.14,-5.41,;3.81,-.79,;5.14,-1.56,)|
InChI key: XONGGYHHXUTQQM-UBTQVQQGSA-N
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