C134H142Cl5F3N34O14S — CID 160553182
1-[4-[4-(2-aminopyrimidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 160553182) has the molecular formula C134H142Cl5F3N34O14S and a molecular weight of 2719.16 g/mol. Its IUPAC name is 1-[4-[4-(2-aminopyrimidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.
| Compound Name | 1-[4-[4-(2-aminopyrimidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone |
|---|---|
| PubChem CID | 160553182 |
| Molecular Formula | C134H142Cl5F3N34O14S |
| Molecular Weight | 2719.16 g/mol |
| Exact Mass | 2714.96 |
| IUPAC Name | 1-[4-[4-(2-aminopyrimidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-chlorophenyl)-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone |
| SMILES | CC(C)Nc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1.CNc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1.CS(=O)(=O)c1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1.C[C@@H](Nc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1)c1ccccc1.Nc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1.O=C(CO)N1CCC(c2[nH]nc(-c3cccc(C(F)(F)F)c3)c2-c2ccncn2)CC1 |
| InChI | InChI=1S/C28H29ClN6O2.C23H27ClN6O2.C21H23ClN6O2.C21H22ClN5O4S.C21H20F3N5O2.C20H21ClN6O2/c1-18(19-5-3-2-4-6-19)31-28-30-14-11-23(32-28)25-26(20-7-9-22(29)10-8-20)33-34-27(25)21-12-15-35(16-13-21)24(37)17-36;1-14(2)26-23-25-10-7-18(27-23)20-21(15-3-5-17(24)6-4-15)28-29-22(20)16-8-11-30(12-9-16)19(32)13-31;1-23-21-24-9-6-16(25-21)18-19(13-2-4-15(22)5-3-13)26-27-20(18)14-7-10-28(11-8-14)17(30)12-29;1-32(30,31)21-23-9-6-16(24-21)18-19(13-2-4-15(22)5-3-13)25-26-20(18)14-7-10-27(11-8-14)17(29)12-28;22-21(23,24)15-3-1-2-14(10-15)20-18(16-4-7-25-12-26-16)19(27-28-20)13-5-8-29(9-6-13)17(31)11-30;21-14-3-1-12(2-4-14)18-17(15-5-8-23-20(22)24-15)19(26-25-18)13-6-9-27(10-7-13)16(29)11-28/h2-11,14,18,21,36H,12-13,15-17H2,1H3,(H,33,34)(H,30,31,32);3-7,10,14,16,31H,8-9,11-13H2,1-2H3,(H,28,29)(H,25,26,27);2-6,9,14,29H,7-8,10-12H2,1H3,(H,26,27)(H,23,24,25);2-6,9,14,28H,7-8,10-12H2,1H3,(H,25,26);1-4,7,10,12-13,30H,5-6,8-9,11H2,(H,27,28);1-5,8,13,28H,6-7,9-11H2,(H,25,26)(H2,22,23,24)/t18-;;;;;/m1...../s1 |
| InChIKey | QYIMTOOMMPMLGZ-AJVOAMKVSA-N |
| XLogP | 19.70 |
| TPSA | 666.25 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 191 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2719.16 |
| LogP ≤ 5 | 19.70 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 36 |