C149H153Cl3F7N29O21 — CID 158695208
1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[2-hydroxy-1-(3-methylphenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile;1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 158695208) has the molecular formula C149H153Cl3F7N29O21 and a molecular weight of 2925.39 g/mol. Its IUPAC name is 1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[2-hydroxy-1-(3-methylphenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile;1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
| Compound Name | 1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[2-hydroxy-1-(3-methylphenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile;1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
|---|---|
| PubChem CID | 158695208 |
| Molecular Formula | C149H153Cl3F7N29O21 |
| Molecular Weight | 2925.39 g/mol |
| Exact Mass | 2922.07 |
| IUPAC Name | 1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[2-hydroxy-1-(3-methylphenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile;1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
| SMILES | C[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3cc(Cl)cc(Cl)c3)c(=O)c2)n1.C[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3cc(F)cc(Cl)c3)c(=O)c2)n1.C[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3cc(F)cc(F)c3)c(=O)c2)n1.C[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3cccc(F)c3)c(=O)c2)n1.Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1.N#Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C23H23F3N4O3.C23H23N5O3.C23H26N4O3.C20H20Cl2N4O3.C20H20ClFN4O3.C20H20F2N4O3.C20H21FN4O3/c24-23(25,26)17-3-1-2-16(12-17)20(14-31)30-9-5-15(13-21(30)32)19-4-8-27-22(29-19)28-18-6-10-33-11-7-18;24-14-16-2-1-3-18(12-16)21(15-29)28-9-5-17(13-22(28)30)20-4-8-25-23(27-20)26-19-6-10-31-11-7-19;1-16-3-2-4-18(13-16)21(15-28)27-10-6-17(14-22(27)29)20-5-9-24-23(26-20)25-19-7-11-30-12-8-19;3*1-12(10-27)24-20-23-4-2-17(25-20)13-3-5-26(19(29)8-13)18(11-28)14-6-15(21)9-16(22)7-14;1-13(11-26)23-20-22-7-5-17(24-20)14-6-8-25(19(28)10-14)18(12-27)15-3-2-4-16(21)9-15/h1-5,8-9,12-13,18,20,31H,6-7,10-11,14H2,(H,27,28,29);1-5,8-9,12-13,19,21,29H,6-7,10-11,15H2,(H,25,26,27);2-6,9-10,13-14,19,21,28H,7-8,11-12,15H2,1H3,(H,24,25,26);3*2-9,12,18,27-28H,10-11H2,1H3,(H,23,24,25);2-10,13,18,26-27H,11-12H2,1H3,(H,22,23,24)/t;;;3*12-,18?;13-,18?/m...0000/s1 |
| InChIKey | IGVSYEBHGCHLAZ-OHUYNAAESA-N |
| XLogP | 17.87 |
| TPSA | 692.68 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 209 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2925.39 |
| LogP ≤ 5 | 17.87 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 50 |