| CAS Number | 1955514-80-3 |
| Catalog Number | AG01B6A3 |
| Chemical Name | {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}urea |
| IUPAC Name | [1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]urea |
| InChI | InChI=1S/C26H29N9O3/c1-4-5-13-34-21-22(31-25(34)33-12-8-9-17(14-33)29-24(27)37)32(3)26(38)35(23(21)36)15-20-28-16(2)18-10-6-7-11-19(18)30-20/h6-7,10-11,17H,8-9,12-15H2,1-3H3,(H3,27,29,37) |
| InChI Key | QWRPIDPNVOGFFM-UHFFFAOYSA-N |
| MDL Number | MFCD30181326 |
| Molecular Formula | C26H29N9O3 |
| Molecular Weight | 515.5670 |
| SMILES | CC#CCN1C2=C(N(C(N(C2=O)CC2=NC3=C(C=CC=C3)C(C)=N2)=O)C)N=C1N1CC(NC(N)=O)CCC1 |
| Synonyms | {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}urea,
1955514-80-3,
EN300-304289,
|
| Complexity | 995 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 515.239g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 515.578g/mol |
| Monoisotopic Mass | 515.239g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 143A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number