| CAS Number | 1803079-49-3 |
| Catalog Number | AG01CC4H(AGN-PC-0WH5NY) |
| Chemical Name | N-[(3R)-1-[7-(2-Butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]acetamide |
| IUPAC Name | N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]acetamide |
| InChI | InChI=1S/C27H30N8O3/c1-5-6-14-34-23-24(31-26(34)33-13-9-10-19(15-33)29-18(3)36)32(4)27(38)35(25(23)37)16-22-28-17(2)20-11-7-8-12-21(20)30-22/h7-8,11-12,19H,9-10,13-16H2,1-4H3,(H,29,36)/t19-/m1/s1 |
| InChI Key | KWOITPIVEAFNPU-LJQANCHMSA-N |
| MDL Number | MFCD31560200 |
| Molecular Formula | C27H30N8O3 |
| Molecular Weight | 514.5789 |
| SMILES | C(C#CC)N1C2=C(N=C1N3C[C@H](NC(C)=O)CCC3)N(C)C(=O)N(CC4=NC5=C(C(C)=N4)C=CC=C5)C2=O |
| UNII | Z82X63Q1Z5 |
| Synonyms | UNII-Z82X63Q1Z5,
Z82X63Q1Z5,
1803079-49-3,
CHEMBL3616894,
Linagliptin metabolite m515(1),
Acetamide, N-((3R)-1-(7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-2,6-dioxo-1H-purin-8-yl)-3-piperidinyl)-,
N-((3R)-1-(7-(2-Butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-2,6-dioxo-1H-purin-8-yl)-3-piperidinyl)acetamide,
Linagliptin N-Acetyl Impurity,
KWOITPIVEAFNPU-LJQANCHMSA-N,
|
| Complexity | 993 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 514.244087g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 514.6g/mol |
| Monoisotopic Mass | 514.244087g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 117Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number