C159H122Cl4N34O5 — CID 161110757
4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile (PubChem CID 161110757) has the molecular formula C159H122Cl4N34O5 and a molecular weight of 2730.77 g/mol. Its IUPAC name is 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile.
| Compound Name | 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile |
|---|---|
| PubChem CID | 161110757 |
| Molecular Formula | C159H122Cl4N34O5 |
| Molecular Weight | 2730.77 g/mol |
| Exact Mass | 2726.91 |
| IUPAC Name | 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile |
| SMILES | Cc1ccc(Cn2cnc3nc(Nc4c(C)cc(C#N)cc4C)nc(Oc4ccc(-c5ccncc5)cc4)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(-c5ccncc5)cc4Cl)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4C)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4Cl)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C)cc4)nc(Oc4c(Cl)cc(-c5ccncc5)cc4Cl)c32)cc1 |
| InChI | InChI=1S/C33H27N7O.C32H24ClN7O.C32H25N7O.C31H24Cl2N6O.C31H22ClN7O/c1-21-4-6-24(7-5-21)19-40-20-36-31-30(40)32(41-28-10-8-26(9-11-28)27-12-14-35-15-13-27)39-33(38-31)37-29-22(2)16-25(18-34)17-23(29)3;1-20-3-5-23(6-4-20)18-40-19-36-30-28(40)31(39-32(38-30)37-26-9-7-22(17-34)8-10-26)41-29-21(2)15-25(16-27(29)33)24-11-13-35-14-12-24;1-21-3-5-24(6-4-21)19-39-20-35-30-29(39)31(38-32(37-30)36-27-10-7-23(18-33)8-11-27)40-28-12-9-26(17-22(28)2)25-13-15-34-16-14-25;1-19-3-7-21(8-4-19)17-39-18-35-29-27(39)30(38-31(37-29)36-24-9-5-20(2)6-10-24)40-28-25(32)15-23(16-26(28)33)22-11-13-34-14-12-22;1-20-2-4-22(5-3-20)18-39-19-35-29-28(39)30(38-31(37-29)36-25-9-6-21(17-33)7-10-25)40-27-11-8-24(16-26(27)32)23-12-14-34-15-13-23/h4-17,20H,19H2,1-3H3,(H,37,38,39);3-16,19H,18H2,1-2H3,(H,37,38,39);3-17,20H,19H2,1-2H3,(H,36,37,38);3-16,18H,17H2,1-2H3,(H,36,37,38);2-16,19H,18H2,1H3,(H,36,37,38) |
| InChIKey | UJQSMQQYTHAPST-UHFFFAOYSA-N |
| XLogP | 37.55 |
| TPSA | 483.91 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 202 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2730.77 |
| LogP ≤ 5 | 37.55 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 39 |