C166H183Cl5F2N20O5 — CID 157166909
2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-2-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-cyclohexyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine (PubChem CID 157166909) has the molecular formula C166H183Cl5F2N20O5 and a molecular weight of 2753.69 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-2-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-cyclohexyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine.
| Compound Name | 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-2-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-cyclohexyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine |
|---|---|
| PubChem CID | 157166909 |
| Molecular Formula | C166H183Cl5F2N20O5 |
| Molecular Weight | 2753.69 g/mol |
| Exact Mass | 2749.31 |
| IUPAC Name | 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-2-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-cyclohexyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine |
| SMILES | CCN(CCC1CCCCC1)Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNC1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)[C@@H](C)CN1.Oc1ccc(CCCc2nccc(-c3cccc(CCCCc4ccccn4)c3)n2)cc1Cl.Oc1ccc(CCCc2nccc(-c3cccc(CCCCc4cccnc4)c3)n2)cc1Cl.Oc1ccc(CCCc2nccc(-c3cccc(CCCCc4ccncc4)c3)n2)cc1Cl |
| InChI | InChI=1S/C30H38FN3.3C28H28ClN3O.C26H30ClFN4O.C26H31ClN4O/c1-2-34(20-18-24-9-4-3-5-10-24)23-26-13-6-14-27(21-26)29-17-19-32-30(33-29)16-8-12-25-11-7-15-28(31)22-25;29-25-19-22(13-14-27(25)33)9-4-12-28-31-17-15-26(32-28)24-11-3-8-21(18-24)6-1-2-7-23-10-5-16-30-20-23;29-25-20-23(11-12-27(25)33)8-4-10-28-31-18-15-26(32-28)24-9-3-7-22(19-24)6-2-1-5-21-13-16-30-17-14-21;29-25-20-22(14-15-27(25)33)9-6-13-28-31-18-16-26(32-28)23-10-5-8-21(19-23)7-1-2-11-24-12-3-4-17-30-24;1-17-15-32(18(2)14-30-17)16-20-6-8-23(28)21(12-20)24-10-11-29-26(31-24)5-3-4-19-7-9-25(33)22(27)13-19;1-2-31(22-11-13-28-17-22)18-20-6-3-7-21(15-20)24-12-14-29-26(30-24)8-4-5-19-9-10-25(32)23(27)16-19/h6-7,11,13-15,17,19,21-22,24H,2-5,8-10,12,16,18,20,23H2,1H3;3,5,8,10-11,13-20,33H,1-2,4,6-7,9,12H2;3,7,9,11-20,33H,1-2,4-6,8,10H2;3-5,8,10,12,14-20,33H,1-2,6-7,9,11,13H2;6-13,17-18,30,33H,3-5,14-16H2,1-2H3;3,6-7,9-10,12,14-16,22,28,32H,2,4-5,8,11,13,17-18H2,1H3/t;;;;17-,18-;/m....0./s1 |
| InChIKey | ANAFEIJEGBCNAV-LXZLRLPHSA-N |
| XLogP | 37.03 |
| TPSA | 328.28 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 57 |
| Heavy Atoms | 198 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2753.69 |
| LogP ≤ 5 | 37.03 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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