C157H157Cl8F9N28O21 — CID 158078459
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 158078459) has the molecular formula C157H157Cl8F9N28O21 and a molecular weight of 3226.76 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
| Compound Name | 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
|---|---|
| PubChem CID | 158078459 |
| Molecular Formula | C157H157Cl8F9N28O21 |
| Molecular Weight | 3226.76 g/mol |
| Exact Mass | 3220.94 |
| IUPAC Name | 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
| SMILES | CC1(C)CC(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1.CC1CC(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(Cl)cc(Cl)c1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(F)cc(Cl)c1.O=c1cc(-c2ccnc(N[C@@H]3CCOC[C@@H]3F)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1.O=c1cc(-c2ccnc(N[C@H]3CCOC[C@@H]3F)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1.O=c1cc(-c2ccnc(N[C@H]3CCOC[C@H]3F)n2)ccn1[C@@H](CO)c1ccc(Cl)c(F)c1 |
| InChI | InChI=1S/C24H26ClFN4O3.C23H24ClFN4O3.C22H22Cl2N4O3.3C22H21ClF2N4O3.C22H22ClFN4O3/c1-24(2)13-17(7-10-33-24)28-23-27-8-5-20(29-23)15-6-9-30(22(32)12-15)21(14-31)16-3-4-18(25)19(26)11-16;1-14-10-17(6-9-32-14)27-23-26-7-4-20(28-23)15-5-8-29(22(31)12-15)21(13-30)16-2-3-18(24)19(25)11-16;23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18;3*23-15-2-1-14(9-16(15)24)20(11-30)29-7-4-13(10-21(29)31)18-3-6-26-22(27-18)28-19-5-8-32-12-17(19)25;23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18/h3-6,8-9,11-12,17,21,31H,7,10,13-14H2,1-2H3,(H,27,28,29);2-5,7-8,11-12,14,17,21,30H,6,9-10,13H2,1H3,(H,26,27,28);1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27);3*1-4,6-7,9-10,17,19-20,30H,5,8,11-12H2,(H,26,27,28);1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27)/t17?,21-;14?,17?,21-;;2*17-,19+,20+;17-,19-,20+;/m11.100./s1 |
| InChIKey | FMQROMNCVYEAOE-HTSGJBMTSA-N |
| XLogP | 24.42 |
| TPSA | 624.89 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 223 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3226.76 |
| LogP ≤ 5 | 24.42 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 49 |