C178H186N36O14 — CID 158025617
N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide;4-methyl-N-[3-methyl-4-[4-[(propanoylamino)methyl]piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-[(propanoylamino)methyl]piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 158025617) has the molecular formula C178H186N36O14 and a molecular weight of 3053.68 g/mol. Its IUPAC name is N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide;4-methyl-N-[3-methyl-4-[4-[(propanoylamino)methyl]piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-[(propanoylamino)methyl]piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.
| Compound Name | N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide;4-methyl-N-[3-methyl-4-[4-[(propanoylamino)methyl]piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-[(propanoylamino)methyl]piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide |
|---|---|
| PubChem CID | 158025617 |
| Molecular Formula | C178H186N36O14 |
| Molecular Weight | 3053.68 g/mol |
| Exact Mass | 3051.49 |
| IUPAC Name | N-[4-[4-(acetamidomethyl)piperidin-1-yl]-3-methylphenyl]-4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide;N-[4-(4-acetamidopiperidin-1-yl)-3-methylphenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide;N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide;4-methyl-N-[3-methyl-4-[4-[(propanoylamino)methyl]piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide;4-methyl-N-[3-methyl-4-[4-[(propanoylamino)methyl]piperidin-1-yl]phenyl]-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide |
| SMILES | CC(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc2C)CC1.CC(=O)NCC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5ccn(C)c45)c3)cc2C)CC1.CCC(=O)NCC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc2C)CC1.CCC(=O)NCC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5ccncc5)nc5ccn(C)c45)c3)cc2C)CC1.Cc1cc(NC(=O)c2cc(Oc3nc(-c4ccncc4)nc4ccn(C)c34)ccc2-c2ccncc2)ccc1CN1CCN(C)CC1 |
| InChI | InChI=1S/C37H36N8O2.2C36H39N7O3.C35H37N7O3.C34H35N7O3/c1-25-22-29(5-4-28(25)24-45-20-18-43(2)19-21-45)40-36(46)32-23-30(6-7-31(32)26-8-13-38-14-9-26)47-37-34-33(12-17-44(34)3)41-35(42-37)27-10-15-39-16-11-27;1-5-32(44)38-22-25-12-18-43(19-13-25)30-9-8-28(20-24(30)3)39-35(45)27-7-6-23(2)31(21-27)46-36-33-29(14-17-42(33)4)40-34(41-36)26-10-15-37-16-11-26;1-5-32(44)38-21-25-12-17-43(18-13-25)30-11-10-28(19-24(30)3)39-35(45)26-9-8-23(2)31(20-26)46-36-33-29(14-16-42(33)4)40-34(41-36)27-7-6-15-37-22-27;1-22-5-6-27(20-31(22)45-35-32-29(13-16-41(32)4)39-33(40-35)26-9-14-36-15-10-26)34(44)38-28-7-8-30(23(2)19-28)42-17-11-25(12-18-42)21-37-24(3)43;1-21-7-8-24(33(43)37-27-9-10-29(22(2)18-27)41-16-11-26(12-17-41)36-23(3)42)19-30(21)44-34-31-28(13-15-40(31)4)38-32(39-34)25-6-5-14-35-20-25/h4-17,22-23H,18-21,24H2,1-3H3,(H,40,46);6-11,14-17,20-21,25H,5,12-13,18-19,22H2,1-4H3,(H,38,44)(H,39,45);6-11,14-16,19-20,22,25H,5,12-13,17-18,21H2,1-4H3,(H,38,44)(H,39,45);5-10,13-16,19-20,25H,11-12,17-18,21H2,1-4H3,(H,37,43)(H,38,44);5-10,13-15,18-20,26H,11-12,16-17H2,1-4H3,(H,36,42)(H,37,43) |
| InChIKey | FGONXRRLTOFCAH-UHFFFAOYSA-N |
| XLogP | 30.90 |
| TPSA | 558.38 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 228 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3053.68 |
| LogP ≤ 5 | 30.90 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
|---|