C156H141Cl10F5N34O19 — CID 158540689
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(6-methoxypyrimidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 158540689) has the molecular formula C156H141Cl10F5N34O19 and a molecular weight of 3245.58 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(6-methoxypyrimidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-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-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(6-methoxypyrimidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
|---|---|
| PubChem CID | 158540689 |
| Molecular Formula | C156H141Cl10F5N34O19 |
| Molecular Weight | 3245.58 g/mol |
| Exact Mass | 3238.79 |
| IUPAC Name | 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(6-methoxypyrimidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
| SMILES | COc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1.COc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ncn1.Cc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1.Cc1nn(C)cc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cc(Cl)cc(Cl)c1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(Cl)c1.O=c1cc(-c2ccnc(N[C@@H]3CCOC[C@H]3F)n2)ccn1[C@H](CO)c1cc(Cl)cc(Cl)c1 |
| InChI | InChI=1S/C23H19ClFN5O3.C23H19ClFN5O2.C22H21Cl2FN4O3.2C22H22Cl2N4O3.C22H18ClFN6O3.C22H20ClFN6O2/c1-33-21-12-16(4-7-26-21)28-23-27-8-5-19(29-23)14-6-9-30(22(32)11-14)20(13-31)15-2-3-17(24)18(25)10-15;1-14-10-17(4-7-26-14)28-23-27-8-5-20(29-23)15-6-9-30(22(32)12-15)21(13-31)16-2-3-18(24)19(25)11-16;23-15-7-14(8-16(24)10-15)20(11-30)29-5-2-13(9-21(29)31)18-1-4-26-22(27-18)28-19-3-6-32-12-17(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;23-17-2-1-15(11-18(17)24)20(13-29)28-8-4-14(12-21(28)30)19-3-7-25-22(27-19)26-16-5-9-31-10-6-16;1-33-20-10-19(26-12-27-20)29-22-25-6-4-17(28-22)13-5-7-30(21(32)9-13)18(11-31)14-2-3-15(23)16(24)8-14;1-13-19(11-29(2)28-13)27-22-25-7-5-18(26-22)14-6-8-30(21(32)10-14)20(12-31)15-3-4-16(23)17(24)9-15/h2-12,20,31H,13H2,1H3,(H,26,27,28,29);2-12,21,31H,13H2,1H3,(H,26,27,28,29);1-2,4-5,7-10,17,19-20,30H,3,6,11-12H2,(H,26,27,28);1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27);1-4,7-8,11-12,16,20,29H,5-6,9-10,13H2,(H,25,26,27);2-10,12,18,31H,11H2,1H3,(H,25,26,27,28,29);3-11,20,31H,12H2,1-2H3,(H,25,26,27)/t20-;21-;17-,19-,20-;2*20-;18-;20-/m1111111/s1 |
| InChIKey | HOMBOQSYUODUBM-WMYGPWFNSA-N |
| XLogP | 25.94 |
| TPSA | 675.81 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 224 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3245.58 |
| LogP ≤ 5 | 25.94 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 53 |