C126H161BrCl2FN21O15 — CID 158406444
[6-[(4-bromophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[6-[(3-chloro-2-methylphenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[6-[(2-chlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[6-[(3-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[(3-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]methanone (PubChem CID 158406444) has the molecular formula C126H161BrCl2FN21O15 and a molecular weight of 2379.61 g/mol. Its IUPAC name is [6-[(4-bromophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[6-[(3-chloro-2-methylphenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[6-[(2-chlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[6-[(3-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[(3-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]methanone.
| Compound Name | [6-[(4-bromophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[6-[(3-chloro-2-methylphenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[6-[(2-chlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[6-[(3-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[(3-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]methanone |
|---|---|
| PubChem CID | 158406444 |
| Molecular Formula | C126H161BrCl2FN21O15 |
| Molecular Weight | 2379.61 g/mol |
| Exact Mass | 2376.10 |
| IUPAC Name | [6-[(4-bromophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[6-[(3-chloro-2-methylphenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[6-[(2-chlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[6-[(3-fluorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[(3-pyridin-4-ylphenyl)methyl]pyrimidin-4-yl]methanone |
| SMILES | COC1COCCC1NC1CCN(C(=O)c2ncnc(Cc3ccc(Br)cc3)c2C)CC1.COC1COCCC1NC1CCN(C(=O)c2ncnc(Cc3cccc(-c4ccncc4)c3)c2C)CC1.COC1COCCC1NC1CCN(C(=O)c2ncnc(Cc3cccc(Cl)c3C)c2C)CC1.COC1COCCC1NC1CCN(C(=O)c2ncnc(Cc3cccc(F)c3)c2C)CC1.COC1COCCC1NC1CCN(C(=O)c2ncnc(Cc3ccccc3Cl)c2C)CC1 |
| InChI | InChI=1S/C29H35N5O3.C25H33ClN4O3.C24H31BrN4O3.C24H31ClN4O3.C24H31FN4O3/c1-20-26(17-21-4-3-5-23(16-21)22-6-11-30-12-7-22)31-19-32-28(20)29(35)34-13-8-24(9-14-34)33-25-10-15-37-18-27(25)36-2;1-16-18(5-4-6-20(16)26)13-22-17(2)24(28-15-27-22)25(31)30-10-7-19(8-11-30)29-21-9-12-33-14-23(21)32-3;1-16-21(13-17-3-5-18(25)6-4-17)26-15-27-23(16)24(30)29-10-7-19(8-11-29)28-20-9-12-32-14-22(20)31-2;1-16-21(13-17-5-3-4-6-19(17)25)26-15-27-23(16)24(30)29-10-7-18(8-11-29)28-20-9-12-32-14-22(20)31-2;1-16-21(13-17-4-3-5-18(25)12-17)26-15-27-23(16)24(30)29-9-6-19(7-10-29)28-20-8-11-32-14-22(20)31-2/h3-7,11-12,16,19,24-25,27,33H,8-10,13-15,17-18H2,1-2H3;4-6,15,19,21,23,29H,7-14H2,1-3H3;3-6,15,19-20,22,28H,7-14H2,1-2H3;3-6,15,18,20,22,28H,7-14H2,1-2H3;3-5,12,15,19-20,22,28H,6-11,13-14H2,1-2H3 |
| InChIKey | GYTIVFZDWMUWEU-UHFFFAOYSA-N |
| XLogP | 15.45 |
| TPSA | 395.79 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 166 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2379.61 |
| LogP ≤ 5 | 15.45 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 31 |