C153H153Cl5F7N29O20 — CID 160979259
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(2-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(3-chlorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxetan-3-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 160979259) has the molecular formula C153H153Cl5F7N29O20 and a molecular weight of 3028.34 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(2-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(3-chlorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxetan-3-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
| Compound Name | 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(2-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(3-chlorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxetan-3-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
|---|---|
| PubChem CID | 160979259 |
| Molecular Formula | C153H153Cl5F7N29O20 |
| Molecular Weight | 3028.34 g/mol |
| Exact Mass | 3024.02 |
| IUPAC Name | 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,3-difluorocyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(2-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(3-chlorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,4-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxetan-3-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
| SMILES | COc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1.O=c1cc(-c2ccnc(NC3CC(F)(F)C3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(c1cccc(Cl)c1)[C@H]1CCNC1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccccc1Cl.O=c1cc(-c2ccnc(NC3COC3)n2)ccn1[C@H](CO)c1ccc(F)c(F)c1.O=c1cc(-c2ccnc(N[C@@H]3CCOC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1.O=c1cc(-c2ccnc(N[C@H]3CCOC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1 |
| InChI | InChI=1S/C25H28ClN5O2.C23H26N4O4.C22H23ClN4O3.C21H18ClF3N4O2.2C21H20ClFN4O3.C20H18F2N4O3/c26-20-3-1-2-18(14-20)24(19-4-9-27-16-19)31-11-6-17(15-23(31)32)22-5-10-28-25(30-22)29-21-7-12-33-13-8-21;1-30-19-4-2-3-17(13-19)21(15-28)27-10-6-16(14-22(27)29)20-5-9-24-23(26-20)25-18-7-11-31-12-8-18;23-18-4-2-1-3-17(18)20(14-28)27-10-6-15(13-21(27)29)19-5-9-24-22(26-19)25-16-7-11-30-12-8-16;22-15-2-1-13(7-16(15)23)18(11-30)29-6-4-12(8-19(29)31)17-3-5-26-20(28-17)27-14-9-21(24,25)10-14;2*22-16-2-1-14(9-17(16)23)19(11-28)27-7-4-13(10-20(27)29)18-3-6-24-21(26-18)25-15-5-8-30-12-15;21-15-2-1-13(7-16(15)22)18(9-27)26-6-4-12(8-19(26)28)17-3-5-23-20(25-17)24-14-10-29-11-14/h1-3,5-6,10-11,14-15,19,21,24,27H,4,7-9,12-13,16H2,(H,28,29,30);2-6,9-10,13-14,18,21,28H,7-8,11-12,15H2,1H3,(H,24,25,26);1-6,9-10,13,16,20,28H,7-8,11-12,14H2,(H,24,25,26);1-8,14,18,30H,9-11H2,(H,26,27,28);2*1-4,6-7,9-10,15,19,28H,5,8,11-12H2,(H,24,25,26);1-8,14,18,27H,9-11H2,(H,23,24,25)/t19-,24?;;20-;18-;15-,19+;15-,19-;18-/m0.11011/s1 |
| InChIKey | SZHJJDDHNCNNNM-VDVJZUIUSA-N |
| XLogP | 20.99 |
| TPSA | 616.69 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 214 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3028.34 |
| LogP ≤ 5 | 20.99 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 49 |