C135H193Br2N23O26S2 — CID 159767018
1-[5-(azetidin-3-yloxy)-2-pyridinyl]-4-methylsulfonylpiperazine;benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate;1-methoxy-4-propan-2-ylbenzene;1-methylsulfonyl-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine (PubChem CID 159767018) has the molecular formula C135H193Br2N23O26S2 and a molecular weight of 2778.11 g/mol. Its IUPAC name is 1-[5-(azetidin-3-yloxy)-2-pyridinyl]-4-methylsulfonylpiperazine;benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate;1-methoxy-4-propan-2-ylbenzene;1-methylsulfonyl-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine.
| Compound Name | 1-[5-(azetidin-3-yloxy)-2-pyridinyl]-4-methylsulfonylpiperazine;benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate;1-methoxy-4-propan-2-ylbenzene;1-methylsulfonyl-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine |
|---|---|
| PubChem CID | 159767018 |
| Molecular Formula | C135H193Br2N23O26S2 |
| Molecular Weight | 2778.11 g/mol |
| Exact Mass | 2774.23 |
| IUPAC Name | 1-[5-(azetidin-3-yloxy)-2-pyridinyl]-4-methylsulfonylpiperazine;benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate;1-methoxy-4-propan-2-ylbenzene;1-methylsulfonyl-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine |
| SMILES | CC(C)(C)OC(=O)N1CC(O)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc(Br)nc2)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)nc2)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc(N3CCNCC3)nc2)C1.CC(C)c1ccc(CN2CC(Oc3ccc(N4CCN(S(C)(=O)=O)CC4)nc3)C2)cc1.CC1CN(C(=O)OC(C)(C)C)C1.COc1ccc(C(C)C)cc1.CS(=O)(=O)N1CCN(c2ccc(OC3CNC3)cn2)CC1.O=C(OCc1ccccc1)N1CCNCC1.Oc1ccc(Br)nc1 |
| InChI | InChI=1S/C25H32N4O5.C23H32N4O3S.C17H26N4O3.C13H17BrN2O3.C13H20N4O3S.C12H16N2O2.C10H14O.C9H17NO2.C8H15NO3.C5H4BrNO/c1-25(2,3)34-24(31)29-16-21(17-29)33-20-9-10-22(26-15-20)27-11-13-28(14-12-27)23(30)32-18-19-7-5-4-6-8-19;1-18(2)20-6-4-19(5-7-20)15-25-16-22(17-25)30-21-8-9-23(24-14-21)26-10-12-27(13-11-26)31(3,28)29;1-17(2,3)24-16(22)21-11-14(12-21)23-13-4-5-15(19-10-13)20-8-6-18-7-9-20;1-13(2,3)19-12(17)16-7-10(8-16)18-9-4-5-11(14)15-6-9;1-21(18,19)17-6-4-16(5-7-17)13-3-2-11(10-15-13)20-12-8-14-9-12;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;1-8(2)9-4-6-10(11-3)7-5-9;1-7-5-10(6-7)8(11)12-9(2,3)4;1-8(2,3)12-7(11)9-4-6(10)5-9;6-5-2-1-4(8)3-7-5/h4-10,15,21H,11-14,16-18H2,1-3H3;4-9,14,18,22H,10-13,15-17H2,1-3H3;4-5,10,14,18H,6-9,11-12H2,1-3H3;4-6,10H,7-8H2,1-3H3;2-3,10,12,14H,4-9H2,1H3;1-5,13H,6-10H2;4-8H,1-3H3;7H,5-6H2,1-4H3;6,10H,4-5H2,1-3H3;1-3,8H |
| InChIKey | NFQBNFADOFUENL-UHFFFAOYSA-N |
| XLogP | 18.00 |
| TPSA | 507.01 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 188 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2778.11 |
| LogP ≤ 5 | 18.00 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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