C133H147N31O9Si — CID 157093027
4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide (PubChem CID 157093027) has the molecular formula C133H147N31O9Si and a molecular weight of 2351.93 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide.
| Compound Name | 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide |
|---|---|
| PubChem CID | 157093027 |
| Molecular Formula | C133H147N31O9Si |
| Molecular Weight | 2351.93 g/mol |
| Exact Mass | 2350.18 |
| IUPAC Name | 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-pyridin-4-yl-9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxybenzamide |
| SMILES | Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4cccnc4)nc4c3ncn4C)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4c3N=CC4)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4c3ncn4C)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4c3ncn4COCC[Si](C)(C)C)c2)ccc1CN1CCN(C)CC1 |
| InChI | InChI=1S/C37H46N8O3Si.2C32H34N8O2.C32H33N7O2/c1-26-7-8-29(36(46)40-31-10-9-30(27(2)21-31)23-44-17-15-43(3)16-18-44)22-32(26)48-37-33-35(41-34(42-37)28-11-13-38-14-12-28)45(24-39-33)25-47-19-20-49(4,5)6;1-21-5-6-24(31(41)35-26-8-7-25(22(2)17-26)19-40-15-13-38(3)14-16-40)18-27(21)42-32-28-30(39(4)20-34-28)36-29(37-32)23-9-11-33-12-10-23;1-21-7-8-23(31(41)35-26-10-9-25(22(2)16-26)19-40-14-12-38(3)13-15-40)17-27(21)42-32-28-30(39(4)20-34-28)36-29(37-32)24-6-5-11-33-18-24;1-21-4-5-24(31(40)35-26-7-6-25(22(2)18-26)20-39-16-14-38(3)15-17-39)19-28(21)41-32-29-27(10-13-34-29)36-30(37-32)23-8-11-33-12-9-23/h7-14,21-22,24H,15-20,23,25H2,1-6H3,(H,40,46);5-12,17-18,20H,13-16,19H2,1-4H3,(H,35,41);5-11,16-18,20H,12-15,19H2,1-4H3,(H,35,41);4-9,11-13,18-19H,10,14-17,20H2,1-3H3,(H,35,40) |
| InChIKey | AEWSAQKBDRABNQ-UHFFFAOYSA-N |
| XLogP | 21.48 |
| TPSA | 408.97 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 174 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2351.93 |
| LogP ≤ 5 | 21.48 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|