C141H118Cl6F6N32O16 — CID 159415850
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate (PubChem CID 159415850) has the molecular formula C141H118Cl6F6N32O16 and a molecular weight of 2843.41 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate.
| Compound Name | 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate |
|---|---|
| PubChem CID | 159415850 |
| Molecular Formula | C141H118Cl6F6N32O16 |
| Molecular Weight | 2843.41 g/mol |
| Exact Mass | 2838.74 |
| IUPAC Name | 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid;1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate |
| SMILES | COC(=O)c1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1.Cc1c(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cnn1C1CC1.Cc1cc(Nc2ncc(F)c(-c3ccn([C@H](CO)c4ccc(Cl)cc4)c(=O)c3)n2)ccn1.Cc1cnccc1Nc1ncc(F)c(-c2ccn([C@H](CO)c3ccc(Cl)cc3)c(=O)c2)n1.Cc1nn(C2CC2)cc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.O=C(O)c1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1 |
| InChI | InChI=1S/2C24H22ClFN6O2.C24H19ClFN5O4.C23H17ClFN5O4.2C23H19ClFN5O2/c1-14-21(12-32(30-14)17-3-4-17)29-24-27-8-6-20(28-24)15-7-9-31(23(34)11-15)22(13-33)16-2-5-18(25)19(26)10-16;1-14-21(12-28-32(14)17-3-4-17)30-24-27-8-6-20(29-24)15-7-9-31(23(34)11-15)22(13-33)16-2-5-18(25)19(26)10-16;1-35-23(34)20-12-16(4-7-27-20)29-24-28-8-5-19(30-24)14-6-9-31(22(33)11-14)21(13-32)15-2-3-17(25)18(26)10-15;24-16-2-1-14(9-17(16)25)20(12-31)30-8-5-13(10-21(30)32)18-4-7-27-23(29-18)28-15-3-6-26-19(11-15)22(33)34;1-14-11-26-8-6-19(14)28-23-27-12-18(25)22(29-23)16-7-9-30(21(32)10-16)20(13-31)15-2-4-17(24)5-3-15;1-14-10-18(6-8-26-14)28-23-27-12-19(25)22(29-23)16-7-9-30(21(32)11-16)20(13-31)15-2-4-17(24)5-3-15/h2,5-12,17,22,33H,3-4,13H2,1H3,(H,27,28,29);2,5-12,17,22,33H,3-4,13H2,1H3,(H,27,29,30);2-12,21,32H,13H2,1H3,(H,27,28,29,30);1-11,20,31H,12H2,(H,33,34)(H,26,27,28,29);2*2-12,20,31H,13H2,1H3,(H,26,27,28,29)/t2*22-;21-;3*20-/m111111/s1 |
| InChIKey | LPDNQRWHTPPKOG-DVGSQMISSA-N |
| XLogP | 23.90 |
| TPSA | 631.04 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 201 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2843.41 |
| LogP ≤ 5 | 23.90 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 47 |