C148H136Cl5F6N46O16+ — CID 158483393
1-[(1R,3R)-1-(4-chloro-3-fluorophenyl)-3-hydroxybutyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S,3R)-1-(4-chloro-3-fluorophenyl)-3-hydroxybutyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methyl-2H-tetrazol-1-ium-5-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 158483393) has the molecular formula C148H136Cl5F6N46O16+ and a molecular weight of 3106.27 g/mol. Its IUPAC name is 1-[(1R,3R)-1-(4-chloro-3-fluorophenyl)-3-hydroxybutyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S,3R)-1-(4-chloro-3-fluorophenyl)-3-hydroxybutyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methyl-2H-tetrazol-1-ium-5-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one.
| Compound Name | 1-[(1R,3R)-1-(4-chloro-3-fluorophenyl)-3-hydroxybutyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S,3R)-1-(4-chloro-3-fluorophenyl)-3-hydroxybutyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methyl-2H-tetrazol-1-ium-5-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one |
|---|---|
| PubChem CID | 158483393 |
| Molecular Formula | C148H136Cl5F6N46O16+ |
| Molecular Weight | 3106.27 g/mol |
| Exact Mass | 3101.96 |
| IUPAC Name | 1-[(1R,3R)-1-(4-chloro-3-fluorophenyl)-3-hydroxybutyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S,3R)-1-(4-chloro-3-fluorophenyl)-3-hydroxybutyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1-methyl-2H-tetrazol-1-ium-5-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(2H-tetrazol-5-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chloro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-fluoro-3-methoxyphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one |
| SMILES | COc1cc(C(CO)n2ccc(-c3ccnc(Nc4ccnn4C)n3)cc2=O)ccc1Cl.COc1cc(C(CO)n2ccc(-c3ccnc(Nc4ccnn4C)n3)cc2=O)ccc1F.COc1ccc(Cn2ccc(-c3ccnc(Nc4ccnn4C)n3)cc2=O)cc1F.C[C@@H](O)C[C@@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3ccnn3C)n2)cc1=O.C[C@@H](O)C[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3ccnn3C)n2)cc1=O.C[n+]1[nH]nnc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.O=c1cc(-c2ccnc(Nc3nn[nH]n3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1 |
| InChI | InChI=1S/2C23H22ClFN6O2.C22H21ClN6O3.C22H21FN6O3.C21H19FN6O2.C19H16ClFN8O2.C18H14ClFN8O2/c2*1-14(32)11-20(16-3-4-17(24)18(25)12-16)31-10-7-15(13-22(31)33)19-5-8-26-23(28-19)29-21-6-9-27-30(21)2;2*1-28-20(6-9-25-28)27-22-24-8-5-17(26-22)14-7-10-29(21(31)12-14)18(13-30)15-3-4-16(23)19(11-15)32-2;1-27-19(6-9-24-27)26-21-23-8-5-17(25-21)15-7-10-28(20(29)12-15)13-14-3-4-18(30-2)16(22)11-14;1-28-19(25-26-27-28)24-18-22-6-4-15(23-18)11-5-7-29(17(31)9-11)16(10-30)12-2-3-13(20)14(21)8-12;19-12-2-1-11(7-13(12)20)15(9-29)28-6-4-10(8-16(28)30)14-3-5-21-17(22-14)23-18-24-26-27-25-18/h2*3-10,12-14,20,32H,11H2,1-2H3,(H,26,28,29);2*3-12,18,30H,13H2,1-2H3,(H,24,26,27);3-12H,13H2,1-2H3,(H,23,25,26);2-9,16,30H,10H2,1H3,(H,22,23,24,25,27);1-8,15,29H,9H2,(H2,21,22,23,24,25,26,27)/p+1/t14-,20+;14-,20-;;;;16-;15-/m11...11/s1 |
| InChIKey | PJNHPCMVGBTKOE-UYVBFDDOSA-O |
| XLogP | 19.69 |
| TPSA | 756.75 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 59 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 221 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3106.27 |
| LogP ≤ 5 | 19.69 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 59 |
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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