356

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Summary

Name:8-[(3R)-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-d ione
Synonyms:Linagliptin
Formula:C25 H28 N8 O2
Formal charge:0
Molecular weight:472.542 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.048-[(3R)-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
OpenEye OEToolkits1.5.08-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C2N(c1nc(n(c1C(=O)N2Cc4nc3ccccc3c(n4)C)CC#CC)N5CCCC(N)C5)C
SMILES_CANONICALCACTVS3.341CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCC[C@@H](N)C5
SMILESCACTVS3.341CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCC[CH](N)C5
SMILES_CANONICALOpenEye OEToolkits1.5.0CC#CCn1c2c(nc1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)Cc4nc(c5ccccc5n4)C)C
SMILESOpenEye OEToolkits1.5.0CC#CCn1c2c(nc1N3CCCC(C3)N)N(C(=O)N(C2=O)Cc4nc(c5ccccc5n4)C)C
InChIInChI1.03InChI=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-/m1/s1
InChIKeyInChI1.03LTXREWYXXSTFRX-QGZVFWFLSA-N
167132
PDB entries from 2020-07-29