Name: Ibrutinib dimer
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212671458
Cas No:2031255-23-7
常用名:Ibrutinib dimer
别名:依鲁替尼二聚体
IUPAC:1-[(3R)-3-[4-({3-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl}amino)-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
IUPAC:1-[(3R)-3-[4-({3-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropyl}amino)-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
InChI key:PPDQAMODZKHBII-LQFQNGICSA-N

分子式:C50H48N12O4
分子量:881.014
氢键供体数 (HBD):2
氢键受体数 (HBA):10
LogP:8.579
SMILES:Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)CCNc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
SMILES:Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)CCNc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C

Ibrutinib dimer is an impurity of Ibrutinib. IIbrutinib dimer is a Dimer of Ibrutinib. Ibrutinib is an irreversible Btk inhibitor (IC50: 0.5 nM).

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