C111H109F4N25O16 — CID 159278740
3-[9-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenol;methyl 4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzoate;3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol (PubChem CID 159278740) has the molecular formula C111H109F4N25O16 and a molecular weight of 2125.24 g/mol. Its IUPAC name is 3-[9-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenol;methyl 4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzoate;3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol.
| Compound Name | 3-[9-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenol;methyl 4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzoate;3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol |
|---|---|
| PubChem CID | 159278740 |
| Molecular Formula | C111H109F4N25O16 |
| Molecular Weight | 2125.24 g/mol |
| Exact Mass | 2123.84 |
| IUPAC Name | 3-[9-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenol;methyl 4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzoate;3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol |
| SMILES | COC(=O)c1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.COCCn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.COc1cc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc(OC)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2cccc(F)c2)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2cccc(OC(F)(F)F)c2)c1 |
| InChI | InChI=1S/C24H25N5O4.C24H23N5O4.C23H20F3N5O3.C22H20FN5O2.C18H21N5O3/c1-31-19-10-16(11-20(13-19)32-2)14-29-15-25-22-21(17-4-3-5-18(30)12-17)26-24(27-23(22)29)28-6-8-33-9-7-28;1-32-23(31)17-7-5-16(6-8-17)14-29-15-25-21-20(18-3-2-4-19(30)13-18)26-24(27-22(21)29)28-9-11-33-12-10-28;24-23(25,26)34-18-6-1-3-15(11-18)13-31-14-27-20-19(16-4-2-5-17(32)12-16)28-22(29-21(20)31)30-7-9-33-10-8-30;23-17-5-1-3-15(11-17)13-28-14-24-20-19(16-4-2-6-18(29)12-16)25-22(26-21(20)28)27-7-9-30-10-8-27;1-25-8-5-23-12-19-16-15(13-3-2-4-14(24)11-13)20-18(21-17(16)23)22-6-9-26-10-7-22/h3-5,10-13,15,30H,6-9,14H2,1-2H3;2-8,13,15,30H,9-12,14H2,1H3;1-6,11-12,14,32H,7-10,13H2;1-6,11-12,14,29H,7-10,13H2;2-4,11-12,24H,5-10H2,1H3 |
| InChIKey | KYQIYRUKKUDFBX-UHFFFAOYSA-N |
| XLogP | 14.86 |
| TPSA | 444.72 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 156 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2125.24 |
| LogP ≤ 5 | 14.86 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 41 |