| CAS Number | 668273-75-4 |
| Catalog Number | AG00FGWC(AGN-PC-0TM7IN) |
| Chemical Name | Tert-butyl((3s)-1-(7-(but-2-yn-1-yl)-3-Methyl-1-((4-Methylquinazolin-2-yl)Methyl)-2,6-dioxo-2,3,4,5,6,7-hexahydro-1h-purin-8-yl)piperidin-3-yl)carbaMate |
| IUPAC Name | tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate |
| InChI | InChI=1S/C30H36N8O4/c1-7-8-16-37-24-25(34-27(37)36-15-11-12-20(17-36)32-28(40)42-30(3,4)5)35(6)29(41)38(26(24)39)18-23-31-19(2)21-13-9-10-14-22(21)33-23/h9-10,13-14,20H,11-12,15-18H2,1-6H3,(H,32,40)/t20-/m1/s1 |
| InChI Key | PQEIZFATTRGTNW-HXUWFJFHSA-N |
| MDL Number | MFCD22376710 |
| Molecular Formula | C30H36N8O4 |
| Molecular Weight | 572.6580 |
| SMILES | C(C#CC)N1C(=NC=2N(C(N(C(C12)=O)CC1=NC2=CC=CC=C2C(=N1)C)=O)C)N1C[C@@H](CCC1)NC(OC(C)(C)C)=O |
| Synonyms | PQEIZFATTRGTNW-HXUWFJFHSA-N,
668273-75-4,
Carbamic acid, [(3R)-1-[7-(2-butynyl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinaz olinyl)methyl]-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]-, 1,1-dimethylethyl ester,
SCHEMBL639988,
AKOS030528289,
ZINC114294152,
(R)-tert-Butyl (1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-yl)carbamate,
1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-(3-(R)-tert-butoxycarbonylaminopiperidin-1-yl)xanthine,
1-[(4-methyl-quinazolin-2yl) methyl]-3-methyl-7-(2-butyn-1-yl)-8-[(R)-3-(tert-butyloxycarbonylamino)-piperidin-1-yl]-xanthine,
1-[(4-methyl-quinazolin-2yl) methyl]-3-methyl-7-(2-butyn-1-yl)-8-[(R)-3-(tert.-butyloxycarbonylamino)-piperidin-1-yl]-xanthine,
|
| Complexity | 1100 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 572.286g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 572.67g/mol |
| Monoisotopic Mass | 572.286g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 126A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number