C319H393Cl7F3N47O15S5 — CID 157108301
2-chloro-4-[3-[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[ethyl(piperidin-4-yl)amino]methyl]thiophen-2-yl]pyrimidin-2-yl]propyl]phenol;N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]thiophen-2-yl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[piperidin-4-yl(propyl)amino]methyl]thiophen-2-yl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylphenol;4-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[3-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propylpiperidin-4-amine;2-fluoro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 157108301) has the molecular formula C319H393Cl7F3N47O15S5 and a molecular weight of 5591.47 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[ethyl(piperidin-4-yl)amino]methyl]thiophen-2-yl]pyrimidin-2-yl]propyl]phenol;N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]thiophen-2-yl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[piperidin-4-yl(propyl)amino]methyl]thiophen-2-yl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylphenol;4-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[3-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propylpiperidin-4-amine;2-fluoro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
| Compound Name | 2-chloro-4-[3-[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[ethyl(piperidin-4-yl)amino]methyl]thiophen-2-yl]pyrimidin-2-yl]propyl]phenol;N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]thiophen-2-yl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[piperidin-4-yl(propyl)amino]methyl]thiophen-2-yl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylphenol;4-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[3-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propylpiperidin-4-amine;2-fluoro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol |
|---|---|
| PubChem CID | 157108301 |
| Molecular Formula | C319H393Cl7F3N47O15S5 |
| Molecular Weight | 5591.47 g/mol |
| Exact Mass | 5583.78 |
| IUPAC Name | 2-chloro-4-[3-[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[ethyl(piperidin-4-yl)amino]methyl]thiophen-2-yl]pyrimidin-2-yl]propyl]phenol;N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide;2-chloro-4-[3-[4-[5-[[(2S)-2-methylpiperazin-1-yl]methyl]thiophen-2-yl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[5-[[piperidin-4-yl(propyl)amino]methyl]thiophen-2-yl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylphenol;4-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[3-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propylpiperidin-4-amine;2-fluoro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol |
| SMILES | CCCN(Cc1ccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)s1)C1CCNCC1.CCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNCC1.CCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(F)c3)n2)c1)C1CCNCC1.CCCN(Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1)C1CCNCC1.CCN(Cc1ccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)s1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(C)c3)n2)c1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C[C@H]1CCCNC1.CS(=O)(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNCC1.CS(=O)(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(F)c3)n2)c1)C1CCNCC1.C[C@H]1CNCCN1Cc1ccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)s1.Oc1ccc(CCCc2nccc(-c3cccc(CCC4CCNCC4)c3)n2)cc1Cl |
| InChI | InChI=1S/C28H35ClN4O.C28H35FN4O.C28H35FN4.2C28H36N4O.C27H33ClN4O.C26H31ClN4O3S.C26H33ClN4OS.C26H30ClN3O.C26H31FN4O3S.C25H31ClN4OS.C23H27ClN4OS/c2*1-2-17-33(24-11-14-30-15-12-24)20-22-6-3-7-23(18-22)26-13-16-31-28(32-26)8-4-5-21-9-10-27(34)25(29)19-21;1-2-18-33(26-12-15-30-16-13-26)21-23-8-3-9-24(19-23)27-14-17-31-28(32-27)11-5-7-22-6-4-10-25(29)20-22;1-3-32(25-12-15-29-16-13-25)20-23-7-4-8-24(19-23)26-14-17-30-28(31-26)9-5-6-22-10-11-27(33)21(2)18-22;1-2-32(21-24-8-5-16-29-19-24)20-23-7-3-9-25(18-23)27-15-17-30-28(31-27)10-4-6-22-11-13-26(33)14-12-22;1-2-32(23-11-14-29-15-12-23)19-21-6-3-7-22(17-21)25-13-16-30-27(31-25)8-4-5-20-9-10-26(33)24(28)18-20;1-35(33,34)31(22-10-13-28-14-11-22)18-20-5-2-6-21(16-20)24-12-15-29-26(30-24)7-3-4-19-8-9-25(32)23(27)17-19;1-2-16-31(20-10-13-28-14-11-20)18-21-7-9-25(33-21)23-12-15-29-26(30-23)5-3-4-19-6-8-24(32)22(27)17-19;27-23-18-21(9-10-25(23)31)4-2-6-26-29-16-13-24(30-26)22-5-1-3-20(17-22)8-7-19-11-14-28-15-12-19;1-35(33,34)31(22-10-13-28-14-11-22)18-20-5-2-6-21(16-20)24-12-15-29-26(30-24)7-3-4-19-8-9-25(32)23(27)17-19;1-2-30(19-10-13-27-14-11-19)17-20-7-9-24(32-20)22-12-15-28-25(29-22)5-3-4-18-6-8-23(31)21(26)16-18;1-16-14-25-11-12-28(16)15-18-6-8-22(30-18)20-9-10-26-23(27-20)4-2-3-17-5-7-21(29)19(24)13-17/h2*3,6-7,9-10,13,16,18-19,24,30,34H,2,4-5,8,11-12,14-15,17,20H2,1H3;3-4,6,8-10,14,17,19-20,26,30H,2,5,7,11-13,15-16,18,21H2,1H3;4,7-8,10-11,14,17-19,25,29,33H,3,5-6,9,12-13,15-16,20H2,1-2H3;3,7,9,11-15,17-18,24,29,33H,2,4-6,8,10,16,19-21H2,1H3;3,6-7,9-10,13,16-18,23,29,33H,2,4-5,8,11-12,14-15,19H2,1H3;2,5-6,8-9,12,15-17,22,28,32H,3-4,7,10-11,13-14,18H2,1H3;6-9,12,15,17,20,28,32H,2-5,10-11,13-14,16,18H2,1H3;1,3,5,9-10,13,16-19,28,31H,2,4,6-8,11-12,14-15H2;2,5-6,8-9,12,15-17,22,28,32H,3-4,7,10-11,13-14,18H2,1H3;6-9,12,15-16,19,27,31H,2-5,10-11,13-14,17H2,1H3;5-10,13,16,25,29H,2-4,11-12,14-15H2,1H3/t;;;;24-;;;;;;;16-/m....0......0/s1 |
| InChIKey | AGOBWCSGPRWWNF-GCOTXVQSSA-N |
| XLogP | 60.22 |
| TPSA | 780.17 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 63 |
| Rotatable Bonds | 110 |
| Heavy Atoms | 396 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5591.47 |
| LogP ≤ 5 | 60.22 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 63 |