C130H138ClN31O8 — CID 158274073
2-chloro-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[(2-pyridin-3-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide (PubChem CID 158274073) has the molecular formula C130H138ClN31O8 and a molecular weight of 2298.20 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[(2-pyridin-3-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide.
| Compound Name | 2-chloro-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[(2-pyridin-3-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide |
|---|---|
| PubChem CID | 158274073 |
| Molecular Formula | C130H138ClN31O8 |
| Molecular Weight | 2298.20 g/mol |
| Exact Mass | 2296.10 |
| IUPAC Name | 2-chloro-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide;2-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[(2-pyridin-3-yl-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide |
| SMILES | Cc1cc(CN2CCN(C)CC2)cc(NC(=O)c2cc(Oc3nc(-c4cccnc4)nc4c3N=CC4)ccc2C)c1.Cc1cc(CN2CCN(C)CC2)cc(NC(=O)c2cc(Oc3nc(-c4ccncc4)nc4c3ncn4C(C)C)ccc2C)c1.Cc1cc(CN2CCN(C)CC2)cc(NC(=O)c2cc(Oc3nc(-c4ccncc4)nc4c3ncn4C(C)C)ccc2Cl)c1.Cc1cc(NC(=O)c2cccc(Oc3nc(-c4ccncc4)nc4c3ncn4C)c2)ccc1CN1CCN(C)CC1 |
| InChI | InChI=1S/C34H38N8O2.C33H35ClN8O2.C32H33N7O2.C31H32N8O2/c1-22(2)42-21-36-30-32(42)38-31(26-8-10-35-11-9-26)39-34(30)44-28-7-6-24(4)29(19-28)33(43)37-27-17-23(3)16-25(18-27)20-41-14-12-40(5)13-15-41;1-21(2)42-20-36-29-31(42)38-30(24-7-9-35-10-8-24)39-33(29)44-26-5-6-28(34)27(18-26)32(43)37-25-16-22(3)15-23(17-25)19-41-13-11-40(4)12-14-41;1-21-15-23(20-39-13-11-38(3)12-14-39)17-25(16-21)35-31(40)27-18-26(7-6-22(27)2)41-32-29-28(8-10-34-29)36-30(37-32)24-5-4-9-33-19-24;1-21-17-25(8-7-24(21)19-39-15-13-37(2)14-16-39)34-30(40)23-5-4-6-26(18-23)41-31-27-29(38(3)20-33-27)35-28(36-31)22-9-11-32-12-10-22/h6-11,16-19,21-22H,12-15,20H2,1-5H3,(H,37,43);5-10,15-18,20-21H,11-14,19H2,1-4H3,(H,37,43);4-7,9-10,15-19H,8,11-14,20H2,1-3H3,(H,35,40);4-12,17-18,20H,13-16,19H2,1-3H3,(H,34,40) |
| InChIKey | GJJVVONAQPAROG-UHFFFAOYSA-N |
| XLogP | 21.83 |
| TPSA | 399.74 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 170 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2298.20 |
| LogP ≤ 5 | 21.83 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 35 |