C137H122Cl6F8N34O14 — CID 158203700
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)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 158203700) has the molecular formula C137H122Cl6F8N34O14 and a molecular weight of 2833.41 g/mol. Its IUPAC name is 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)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
| Compound Name | 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)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
|---|---|
| PubChem CID | 158203700 |
| Molecular Formula | C137H122Cl6F8N34O14 |
| Molecular Weight | 2833.41 g/mol |
| Exact Mass | 2828.79 |
| IUPAC Name | 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)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
| SMILES | 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.Cn1cc(C(c2ccc(Cl)c(F)c2)n2ccc(-c3nc(N[C@@H]4CCOC[C@H]4F)ncc3F)cc2=O)cn1.Cn1cc(C(c2ccc(Cl)cc2)n2ccc(-c3nc(NC4CCOCC4)ncc3F)cc2=O)cn1.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/C25H22ClF3N6O2.C25H24ClFN6O2.C25H28ClFN4O3.C22H18ClFN6O2.C21H16ClFN6O2.C19H14ClFN6O3/c1-34-12-16(10-31-34)24(15-2-3-17(26)18(27)8-15)35-6-4-14(9-22(35)36)23-19(28)11-30-25(33-23)32-21-5-7-37-13-20(21)29;1-32-15-18(13-29-32)24(16-2-4-19(26)5-3-16)33-9-6-17(12-22(33)34)23-21(27)14-28-25(31-23)30-20-7-10-35-11-8-20;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;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/h2-4,6,8-12,20-21,24H,5,7,13H2,1H3,(H,30,32,33);2-6,9,12-15,20,24H,7-8,10-11H2,1H3,(H,28,30,31);3-6,9-10,13-14,18,22,33H,7-8,11-12,15H2,1-2H3,(H,28,29,30);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)/t20-,21-,24?;;;20-;19-;16-/m1..111/s1 |
| InChIKey | GBFXVILGSXVOSH-HBFVMRNHSA-N |
| XLogP | 22.19 |
| TPSA | 593.59 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 199 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2833.41 |
| LogP ≤ 5 | 22.19 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 48 |