C164H160Cl6F8N38O16 — CID 160695675
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-ethoxy-2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-(methylamino)propan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[2-[[(2S)-2-(hydroxymethyl)oxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[2-(3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 160695675) has the molecular formula C164H160Cl6F8N38O16 and a molecular weight of 3284.04 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-ethoxy-2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-(methylamino)propan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[2-[[(2S)-2-(hydroxymethyl)oxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[2-(3-fluorophenyl)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-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-ethoxy-2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-(methylamino)propan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[2-[[(2S)-2-(hydroxymethyl)oxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[2-(3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
|---|---|
| PubChem CID | 160695675 |
| Molecular Formula | C164H160Cl6F8N38O16 |
| Molecular Weight | 3284.04 g/mol |
| Exact Mass | 3279.09 |
| IUPAC Name | 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-ethoxy-2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-ethyl-3-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-(methylamino)propan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[2-[[(2S)-2-(hydroxymethyl)oxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[2-(3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
| SMILES | CCOc1cnc(C)cc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.CCn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)c(C)n1.CNC[C@@H](C)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.Cc1c(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cnn1C.Cn1cc(C(c2ccc(Cl)c(F)c2)n2ccc(-c3ccnc(NC4CCO[C@H](CO)C4)n3)cc2=O)cn1.Cn1cc(C(c2ccc(Cl)c(F)c2)n2ccc(-c3ccnc(N[C@@H]4CCOC[C@H]4F)n3)cc2=O)cn1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1CCc1cccc(F)c1 |
| InChI | InChI=1S/C26H26ClFN6O3.C25H23ClF2N6O2.C25H23ClFN5O3.C23H22ClFN6O2.C22H20ClFN6O2.C22H23FN4O2.C21H23ClFN5O2/c1-33-14-18(13-30-33)25(17-2-3-21(27)22(28)10-17)34-8-5-16(11-24(34)36)23-4-7-29-26(32-23)31-19-6-9-37-20(12-19)15-35;1-33-13-17(12-30-33)24(16-2-3-18(26)19(27)10-16)34-8-5-15(11-23(34)35)21-4-7-29-25(31-21)32-22-6-9-36-14-20(22)28;1-3-35-23-13-29-15(2)10-21(23)31-25-28-8-6-20(30-25)16-7-9-32(24(34)12-16)22(14-33)17-4-5-18(26)19(27)11-17;1-3-30-12-20(14(2)29-30)28-23-26-8-6-19(27-23)15-7-9-31(22(33)11-15)21(13-32)16-4-5-17(24)18(25)10-16;1-13-19(11-26-29(13)2)28-22-25-7-5-18(27-22)14-6-8-30(21(32)10-14)20(12-31)15-3-4-16(23)17(24)9-15;23-18-3-1-2-16(14-18)5-10-27-11-6-17(15-21(27)28)20-4-9-24-22(26-20)25-19-7-12-29-13-8-19;1-13(11-24-2)26-21-25-7-5-18(27-21)14-6-8-28(20(30)10-14)19(12-29)15-3-4-16(22)17(23)9-15/h2-5,7-8,10-11,13-14,19-20,25,35H,6,9,12,15H2,1H3,(H,29,31,32);2-5,7-8,10-13,20,22,24H,6,9,14H2,1H3,(H,29,31,32);4-13,22,33H,3,14H2,1-2H3,(H,28,29,30,31);4-12,21,32H,3,13H2,1-2H3,(H,26,27,28);3-11,20,31H,12H2,1-2H3,(H,25,27,28);1-4,6,9,11,14-15,19H,5,7-8,10,12-13H2,(H,24,25,26);3-10,13,19,24,29H,11-12H2,1-2H3,(H,25,26,27)/t19?,20-,25?;20-,22-,24?;22-;21-;20-;;13-,19-/m01111.1/s1 |
| InChIKey | RPYSHMYHFWQQMF-JUXWTQEMSA-N |
| XLogP | 25.34 |
| TPSA | 652.94 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 54 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 232 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3284.04 |
| LogP ≤ 5 | 25.34 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 54 |