C112H93Cl2FN30O5 — CID 160877251
N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;7-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine (PubChem CID 160877251) has the molecular formula C112H93Cl2FN30O5 and a molecular weight of 2029.08 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;7-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine.
| Compound Name | N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;7-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine |
|---|---|
| PubChem CID | 160877251 |
| Molecular Formula | C112H93Cl2FN30O5 |
| Molecular Weight | 2029.08 g/mol |
| Exact Mass | 2026.73 |
| IUPAC Name | N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;7-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-(7-methyl-2-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine |
| SMILES | CC[C@H](Nc1nccc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1ccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)c(-c3ccccn3)nc2c1.Cc1ccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c2c1.Cc1nccnc1C(=O)N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 |
| InChI | InChI=1S/C23H19FN6O.C23H20N6O.C22H17ClN6O.C22H18ClN5O2.C22H19N7/c1-2-16(28-21-20-18(11-12-25-21)26-13-27-20)22-29-17-10-6-9-15(24)19(17)23(31)30(22)14-7-4-3-5-8-14;1-14-8-9-16-11-19(15(2)28-22-20-21(25-12-24-20)26-13-27-22)29(23(30)18(16)10-14)17-6-4-3-5-7-17;1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15;1-13-19(25-12-11-24-13)21(29)26-14(2)20-27-17-10-6-9-16(23)18(17)22(30)28(20)15-7-4-3-5-8-15;1-13-6-7-15-10-16(19(29-18(15)9-13)17-5-3-4-8-23-17)14(2)28-22-20-21(25-11-24-20)26-12-27-22/h3-13,16H,2H2,1H3,(H,25,28)(H,26,27);3-13,15H,1-2H3,(H2,24,25,26,27,28);2-13H,1H3,(H2,24,25,26,27,28);3-12,14H,1-2H3,(H,26,29);3-12,14H,1-2H3,(H2,24,25,26,27,28)/t16-;15-;13-;2*14-/m00000/s1 |
| InChIKey | SMOFTEIQWJNXEC-QTLDWGNNSA-N |
| XLogP | 21.05 |
| TPSA | 447.51 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 150 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2029.08 |
| LogP ≤ 5 | 21.05 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 30 |