668270-11-9 (利拉利汀杂质G,(S)-Linagliptin)

CAS号:
668270-11-9
中文名称:
利拉利汀杂质G
英文名称:
(S)-Linagliptin
分子式:
C25H28N8O2
分子量:
472.542223930359

利拉利汀杂质G(668270-11-9)名称与标识符

名称

中文别名:
利拉利汀杂质10;利拉利汀杂质G;
英文别名:
1H-Purine-2,6-dione,8-[(3S)-3-amino-1-piperidinyl]-7-(2-butynyl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-;(S)-8-(3-Aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione;8-[(3S)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione;8-[(3S)-3-Amino-1-piperidinyl]-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione;EN300-2008997;A899869;Linagliptin Impurity G;1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-(3-(S)-amino-piperidin-1-yl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine;;8-[(3S)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;F19281;2U6HE75USV;(S)-Linagliptin;Linagliptin Impurity 10 (S-Isomer);SCHEMBL637238;(S)-8-(3-Aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione (Linagliptin Impurity);668270-11-9;UNII-2U6HE75USV;Linagliptin S isomer;CS-0255299;LINAGLIPTIN, (S)-;1H-Purine-2,6-dione, 8-((3S)-3-amino-1-piperidinyl)-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-;(S)-8-(3-aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione;Z3217405471;

标识符

MDL:
MFCD28386802
InChIKey:
LTXREWYXXSTFRX-KRWDZBQOSA-N
Inchi:
1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m0/s1
SMILES:
O=C1C2=C(N(C)C(N1CC1N=C(C)C3C=CC=CC=3N=1)=O)N=C(N2CC#CC)N1CCC[C@@H](C1)N

利拉利汀杂质G(668270-11-9)物化性质

计算特性

  • 精确分子量 : 472.23352217g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 4
  • 同位素质量 : 472.23352217g/mol
  • 重原子数量 : 35
  • 复杂度 : 885
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 1
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.9
  • 拓扑分子极性表面积 : 114Ų

利拉利汀杂质G(668270-11-9)参考资料

Reaxys RN:
PubChem CID: