(2R)-2-{[9-(propan-2-yl)-6-{[3-(pyridin-2-yl)phenyl]amino}-9H-purin-2-yl]amino}butan-1-ol hydrate hydrochloride

• ChemBase编号: 154850
• 分子式: C23H30ClN7O2
• 平均质量: 471.983
• 单一同位素质量: 471.21495092
• SMILES: CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc1cccc(c1)c1ccccn1.O.Cl
• Canonical SMILES: CC[C@@H](Nc1nc(Nc2cccc(c2)c2ccccn2)c2c(n1)n(cn2)C(C)C)CO.O.Cl
• InChI: InChI=1S/C23H27N7O.ClH.H2O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19;;/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29);1H;1H2/t17-;;/m1../s1
• InChIKey: ZOSNTFVWVJFXQO-ZEECNFPPSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[9-(propan-2-yl)-6-{[3-(pyridin-2-yl)phenyl]amino}-9H-purin-2-yl]amino}butan-1-ol hydrate hydrochloride
• IUPAC传统名: (2R)-2-[(9-isopropyl-6-{[3-(pyridin-2-yl)phenyl]amino}purin-2-yl)amino]butan-1-ol hydrate hydrochloride
• 别名: 2-[[9-(1-Methylethyl)-6-[[3-(2-pyridinyl)phenyl]amino]- 9H-purin-2-yl]amino]-1-butanol hydrochloride hydrate; (R)-DRF053 hydrochloride hydrate

登记号

• MDL号: MFCD17215921
• PubChem SID: 162248988
• PubChem CID: 71312006

理论计算性质

• Acid pKa: 14.008797
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.9173522
• LogD (pH = 7.4): 3.9504232
• Log P: 3.950861
• 摩尔折射率: 122.4314 cm^3
• 极化性: 47.556065 Å^3
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥30 mg/mL
• 外观: yellow powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C23H27N7O · xHCl · yH2O

详细说明

Sigma Aldrich - D6946

Biochem/physiol Actions
DRF053 is a more potent version of roscovitine. It is 2 fold more potent against CDK5 (80 nM) and over 150 times more potent against CDK1 (14 nM).