C158H151BrCl7F5N36O16 — CID 157358734
4-[2-[(5-bromo-2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-2-(hydroxymethyl)oxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[2-(4,5-dichlorocyclohexa-1,5-dien-1-yl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(1H-indol-2-yl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 157358734) has the molecular formula C158H151BrCl7F5N36O16 and a molecular weight of 3233.25 g/mol. Its IUPAC name is 4-[2-[(5-bromo-2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-2-(hydroxymethyl)oxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[2-(4,5-dichlorocyclohexa-1,5-dien-1-yl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(1H-indol-2-yl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
| Compound Name | 4-[2-[(5-bromo-2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-2-(hydroxymethyl)oxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[2-(4,5-dichlorocyclohexa-1,5-dien-1-yl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(1H-indol-2-yl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
|---|---|
| PubChem CID | 157358734 |
| Molecular Formula | C158H151BrCl7F5N36O16 |
| Molecular Weight | 3233.25 g/mol |
| Exact Mass | 3226.90 |
| IUPAC Name | 4-[2-[(5-bromo-2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-2-(hydroxymethyl)oxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[2-(4,5-dichlorocyclohexa-1,5-dien-1-yl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(1H-indol-2-yl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
| SMILES | CC(c1cc2ccccc2[nH]1)n1ccc(-c2ccnc(NC3CCOCC3)n2)cc1=O.Cc1c(Nc2nccc(-c3ccn(C(CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cnn1C.Cc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)c(Br)cn1.Cc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)n(C)n1.Cc1nn(C)cc1Nc1nccc(-c2ccn(C(CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1CCC1=CCC(Cl)C(Cl)=C1.O=c1cc(-c2ccnc(NC3CCO[C@H](CO)C3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1 |
| InChI | InChI=1S/C24H25N5O2.C23H18BrClFN5O2.C23H24ClFN4O4.C22H24Cl2N4O2.3C22H20ClFN6O2/c1-16(22-14-17-4-2-3-5-20(17)27-22)29-11-7-18(15-23(29)30)21-6-10-25-24(28-21)26-19-8-12-31-13-9-19;1-13-8-20(16(24)11-28-13)30-23-27-6-4-19(29-23)14-5-7-31(22(33)10-14)21(12-32)15-2-3-17(25)18(26)9-15;24-18-2-1-15(9-19(18)25)21(13-31)29-7-4-14(10-22(29)32)20-3-6-26-23(28-20)27-16-5-8-33-17(11-16)12-30;23-18-2-1-15(13-19(18)24)4-9-28-10-5-16(14-21(28)29)20-3-8-25-22(27-20)26-17-6-11-30-12-7-17;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;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;1-13-9-20(29(2)28-13)27-22-25-7-5-18(26-22)14-6-8-30(21(32)11-14)19(12-31)15-3-4-16(23)17(24)10-15/h2-7,10-11,14-16,19,27H,8-9,12-13H2,1H3,(H,25,26,28);2-11,21,32H,12H2,1H3,(H,27,28,29,30);1-4,6-7,9-10,16-17,21,30-31H,5,8,11-13H2,(H,26,27,28);1,3,5,8,10,13-14,17-18H,2,4,6-7,9,11-12H2,(H,25,26,27);3-11,20,31H,12H2,1-2H3,(H,25,26,27);3-11,20,31H,12H2,1-2H3,(H,25,27,28);3-11,19,31H,12H2,1-2H3,(H,25,26,27)/t;21-;16?,17-,21?;;;;19-/m.10...1/s1 |
| InChIKey | BIJSHMMLJIDUTO-XDXTWOBASA-N |
| XLogP | 26.25 |
| TPSA | 649.88 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 223 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3233.25 |
| LogP ≤ 5 | 26.25 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 51 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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