C162H156Cl6F7N37O17 — CID 158053585
1-[(1R)-5-amino-1-(4-chloro-3-fluorophenyl)-5-methyl-4-oxohexyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-methylpyridazin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3,4-oxadiazol-2-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(pyridazin-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)-[(3R)-pyrrolidin-3-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-fluoro-1H-indol-6-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 158053585) has the molecular formula C162H156Cl6F7N37O17 and a molecular weight of 3238.98 g/mol. Its IUPAC name is 1-[(1R)-5-amino-1-(4-chloro-3-fluorophenyl)-5-methyl-4-oxohexyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-methylpyridazin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3,4-oxadiazol-2-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(pyridazin-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)-[(3R)-pyrrolidin-3-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-fluoro-1H-indol-6-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
| Compound Name | 1-[(1R)-5-amino-1-(4-chloro-3-fluorophenyl)-5-methyl-4-oxohexyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-methylpyridazin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3,4-oxadiazol-2-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(pyridazin-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)-[(3R)-pyrrolidin-3-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-fluoro-1H-indol-6-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
|---|---|
| PubChem CID | 158053585 |
| Molecular Formula | C162H156Cl6F7N37O17 |
| Molecular Weight | 3238.98 g/mol |
| Exact Mass | 3234.05 |
| IUPAC Name | 1-[(1R)-5-amino-1-(4-chloro-3-fluorophenyl)-5-methyl-4-oxohexyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-methylpyridazin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3,4-oxadiazol-2-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(pyridazin-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)-[(3R)-pyrrolidin-3-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-fluoro-1H-indol-6-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
| SMILES | CC(C)(N)C(=O)CC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(NC3CCOCC3)n2)cc1=O.CC(C)(O)CC(c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(NC3CCOCC3)n2)cc1=O.Cc1nnccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(c1ccc(Cl)c(F)c1)[C@@H]1CCNC1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1cc(F)c2cc[nH]c2c1.O=c1cc(-c2ccnc(Nc3ccnnc3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1.O=c1cc(-c2ccnc(Nc3nnco3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1 |
| InChI | InChI=1S/C27H31ClFN5O3.C25H27ClFN5O2.C25H28ClFN4O3.C23H22FN5O2.C22H18ClFN6O2.C21H16ClFN6O2.C19H14ClFN6O3/c1-27(2,30)24(35)6-5-23(18-3-4-20(28)21(29)15-18)34-12-8-17(16-25(34)36)22-7-11-31-26(33-22)32-19-9-13-37-14-10-19;26-20-2-1-17(13-21(20)27)24(18-3-8-28-15-18)32-10-5-16(14-23(32)33)22-4-9-29-25(31-22)30-19-6-11-34-12-7-19;1-25(2,33)15-22(17-3-4-19(26)20(27)13-17)31-10-6-16(14-23(31)32)21-5-9-28-24(30-21)29-18-7-11-34-12-8-18;24-19-11-15(12-21-18(19)1-6-25-21)14-29-8-3-16(13-22(29)30)20-2-7-26-23(28-20)27-17-4-9-31-10-5-17;1-13-18(5-8-26-29-13)27-22-25-7-4-19(28-22)14-6-9-30(21(32)11-14)20(12-31)15-2-3-16(23)17(24)10-15;22-16-2-1-14(9-17(16)23)19(12-30)29-8-5-13(10-20(29)31)18-4-6-24-21(28-18)27-15-3-7-25-26-11-15;20-13-2-1-12(7-14(13)21)16(9-28)27-6-4-11(8-17(27)29)15-3-5-22-18(24-15)25-19-26-23-10-30-19/h3-4,7-8,11-12,15-16,19,23H,5-6,9-10,13-14,30H2,1-2H3,(H,31,32,33);1-2,4-5,9-10,13-14,18-19,24,28H,3,6-8,11-12,15H2,(H,29,30,31);3-6,9-10,13-14,18,22,33H,7-8,11-12,15H2,1-2H3,(H,28,29,30);1-3,6-8,11-13,17,25H,4-5,9-10,14H2,(H,26,27,28);2-11,20,31H,12H2,1H3,(H,25,26,27,28);1-11,19,30H,12H2,(H,24,25,27,28);1-8,10,16,28H,9H2,(H,22,24,25,26)/t23-;18-,24?;;;20-;19-;16-/m11..111/s1 |
| InChIKey | FJTREICWGHCITE-YVCMBNCXSA-N |
| XLogP | 25.80 |
| TPSA | 697.90 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 229 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3238.98 |
| LogP ≤ 5 | 25.80 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 53 |