C318H365Cl2F18N45O3S2 — CID 159898687
N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine (PubChem CID 159898687) has the molecular formula C318H365Cl2F18N45O3S2 and a molecular weight of 5344.75 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine.
| Compound Name | N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine |
|---|---|
| PubChem CID | 159898687 |
| Molecular Formula | C318H365Cl2F18N45O3S2 |
| Molecular Weight | 5344.75 g/mol |
| Exact Mass | 5339.84 |
| IUPAC Name | N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine |
| SMILES | CC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C1CNC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(C(F)(F)F)c3)n2)c1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccs3)n2)c1)C[C@H]1CCCNC1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3cccc(Cl)c3)ncc2F)c1.C[C@@H]1CNC[C@H](C)N1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.C[C@H]1CCCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.Fc1cc(F)cc(CCCc2nccc(-c3cccc(CN4CCN[C@@H](Cc5c[nH]c6ccccc56)C4)c3)n2)c1.Fc1cccc(CCCc2ncc(F)c(-c3cccc(CCC4CCNCC4)c3)n2)c1.Fc1cnc(CCCc2cccc(Cl)c2)nc1-c1cccc(CCC2CCNCC2)c1.Fc1cnc(CCCc2ccccc2)nc1-c1cccc(CCC2CCNCC2)c1.[2H]C([2H])(CCc1nccc(-c2cccc(CN3CCNC[C@@H]3C)c2)n1)c1cc(F)cc(F)c1 |
| InChI | InChI=1S/C33H33F2N5.C28H33F3N4.C27H32F2N4.C26H29ClFN3.C26H30F2N4.C26H29F2N3.C26H30FN3.C26H34N4S.C26H31N3O.2C25H28F2N4.C24H28ClFN4O2S/c34-27-16-23(17-28(35)19-27)5-4-10-33-37-12-11-31(39-33)25-7-3-6-24(15-25)21-40-14-13-36-29(22-40)18-26-20-38-32-9-2-1-8-30(26)32;1-2-35(25-12-15-32-16-13-25)20-22-8-3-9-23(18-22)26-14-17-33-27(34-26)11-5-7-21-6-4-10-24(19-21)28(29,30)31;1-19(2)26-17-30-11-12-33(26)18-21-6-3-7-22(13-21)25-9-10-31-27(32-25)8-4-5-20-14-23(28)16-24(29)15-20;27-23-8-2-5-20(17-23)6-3-9-25-30-18-24(28)26(31-25)22-7-1-4-21(16-22)11-10-19-12-14-29-15-13-19;1-18-15-29-16-19(2)32(18)17-21-6-3-7-22(11-21)25-9-10-30-26(31-25)8-4-5-20-12-23(27)14-24(28)13-20;27-23-8-2-5-20(17-23)6-3-9-25-30-18-24(28)26(31-25)22-7-1-4-21(16-22)11-10-19-12-14-29-15-13-19;27-24-19-29-25(11-5-8-20-6-2-1-3-7-20)30-26(24)23-10-4-9-22(18-23)13-12-21-14-16-28-17-15-21;1-2-30(20-22-8-5-14-27-18-22)19-21-7-3-9-23(17-21)25-13-15-28-26(29-25)12-4-10-24-11-6-16-31-24;1-20-6-2-3-17-29(20)19-22-8-4-9-23(18-22)25-15-16-27-26(28-25)10-5-7-21-11-13-24(30)14-12-21;1-18-16-28-10-11-31(18)17-20-5-2-6-21(12-20)24-8-9-29-25(30-24)7-3-4-19-13-22(26)15-23(27)14-19;1-2-31(23-15-28-16-23)17-19-6-3-7-20(11-19)24-9-10-29-25(30-24)8-4-5-18-12-21(26)14-22(27)13-18;1-33(31,32)30(13-5-12-27)17-19-8-2-9-20(14-19)24-22(26)16-28-23(29-24)11-4-7-18-6-3-10-21(25)15-18/h1-3,6-9,11-12,15-17,19-20,29,36,38H,4-5,10,13-14,18,21-22H2;3-4,6,8-10,14,17-19,25,32H,2,5,7,11-13,15-16,20H2,1H3;3,6-7,9-10,13-16,19,26,30H,4-5,8,11-12,17-18H2,1-2H3;1-2,4-5,7-8,16-19,29H,3,6,9-15H2;3,6-7,9-14,18-19,29H,4-5,8,15-17H2,1-2H3;1-2,4-5,7-8,16-19,29H,3,6,9-15H2;1-4,6-7,9-10,18-19,21,28H,5,8,11-17H2;3,6-7,9,11,13,15-17,22,27H,2,4-5,8,10,12,14,18-20H2,1H3;4,8-9,11-16,18,20,30H,2-3,5-7,10,17,19H2,1H3;2,5-6,8-9,12-15,18,28H,3-4,7,10-11,16-17H2,1H3;3,6-7,9-14,23,28H,2,4-5,8,15-17H2,1H3;2-3,6,8-10,14-16H,4-5,7,11-13,17,27H2,1H3/t29-;;;;18-,19+;;;22-;20-;18-;;/m0......000../s1/i;;;;;;;;;4D2;; |
| InChIKey | NVRDLDAXQKYKFN-AJXCVNNKSA-N |
| XLogP | 62.38 |
| TPSA | 555.00 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 101 |
| Heavy Atoms | 388 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5344.75 |
| LogP ≤ 5 | 62.38 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 47 |