C151H139Cl7F7N41O14 — CID 157088138
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-(methylamino)propan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-imidazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 157088138) has the molecular formula C151H139Cl7F7N41O14 and a molecular weight of 3133.20 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-(methylamino)propan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-imidazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one.
| Compound Name | 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-(methylamino)propan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-imidazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one |
|---|---|
| PubChem CID | 157088138 |
| Molecular Formula | C151H139Cl7F7N41O14 |
| Molecular Weight | 3133.20 g/mol |
| Exact Mass | 3127.91 |
| IUPAC Name | 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-(methylamino)propan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-methylimidazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-imidazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one |
| SMILES | CC(C)n1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cn1.CCn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cn1.CNC[C@H](C)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.Cc1[nH]cnc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.Cc1nn(C)cc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.Cn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(F)c(Cl)c4)c(=O)c3)n2)cn1.Cn1cncc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1 |
| InChI | InChI=1S/C23H22ClFN6O2.2C22H20ClFN6O2.3C21H18ClFN6O2.C21H23ClFN5O2/c1-14(2)31-12-17(11-27-31)28-23-26-7-5-20(29-23)15-6-8-30(22(33)10-15)21(13-32)16-3-4-18(24)19(25)9-16;1-13-19(11-29(2)28-13)27-22-25-7-5-18(26-22)14-6-8-30(21(32)10-14)20(12-31)15-3-4-16(23)17(24)9-15;1-2-29-12-16(11-26-29)27-22-25-7-5-19(28-22)14-6-8-30(21(32)10-14)20(13-31)15-3-4-17(23)18(24)9-15;1-28-11-15(10-25-28)26-21-24-6-4-18(27-21)13-5-7-29(20(31)9-13)19(12-30)14-2-3-17(23)16(22)8-14;1-28-12-24-10-19(28)27-21-25-6-4-17(26-21)13-5-7-29(20(31)9-13)18(11-30)14-2-3-15(22)16(23)8-14;1-12-20(26-11-25-12)28-21-24-6-4-17(27-21)13-5-7-29(19(31)9-13)18(10-30)14-2-3-15(22)16(23)8-14;1-13(11-24-2)26-21-25-7-5-18(27-21)14-6-8-28(20(30)10-14)19(12-29)15-3-4-16(22)17(23)9-15/h3-12,14,21,32H,13H2,1-2H3,(H,26,28,29);3-11,20,31H,12H2,1-2H3,(H,25,26,27);3-12,20,31H,2,13H2,1H3,(H,25,27,28);2-11,19,30H,12H2,1H3,(H,24,26,27);2-10,12,18,30H,11H2,1H3,(H,25,26,27);2-9,11,18,30H,10H2,1H3,(H,25,26)(H,24,27,28);3-10,13,19,24,29H,11-12H2,1-2H3,(H,25,26,27)/t21-;2*20-;19-;2*18-;13-,19+/m1111110/s1 |
| InChIKey | AEIHNGVXVHVLLK-JKFCAKRASA-N |
| XLogP | 23.77 |
| TPSA | 690.09 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 54 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 220 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3133.20 |
| LogP ≤ 5 | 23.77 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 54 |