About 3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile
3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile (PubChem CID 18916976) has the molecular formula C32H30N8O2
and a molecular weight of 558.65 g/mol. Its IUPAC name is 3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile.
Molecular Properties
| Compound Name | 3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile |
|---|
| PubChem CID | 18916976 |
|---|
| Molecular Formula | C32H30N8O2 |
|---|
| Molecular Weight | 558.65 g/mol |
|---|
| Exact Mass | 558.25 |
|---|
| IUPAC Name | 3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile |
|---|
| SMILES | Cc1nc2c(Oc3cc(C#N)ccc3N(C)C)nc(Oc3cccc(C4=NCCN4C)c3)nc2n1Cc1ccccc1 |
|---|
| InChI | InChI=1S/C32H30N8O2/c1-21-35-28-30(40(21)20-22-9-6-5-7-10-22)36-32(41-25-12-8-11-24(18-25)29-34-15-16-39(29)4)37-31(28)42-27-17-23(19-33)13-14-26(27)38(2)3/h5-14,17-18H,15-16,20H2,1-4H3 |
|---|
| InChIKey | JGZYHYSXVWTVNC-UHFFFAOYSA-N |
|---|
| XLogP | 5.40 |
|---|
| TPSA | 104.69 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 558.65 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile?
The IUPAC name of 3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile (CID 18916976) is 3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile.
What is the SMILES notation for 3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile?
The canonical SMILES for 3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile is Cc1nc2c(Oc3cc(C#N)ccc3N(C)C)nc(Oc3cccc(C4=NCCN4C)c3)nc2n1Cc1ccccc1.
What is the InChIKey of 3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile?
The InChIKey is JGZYHYSXVWTVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O2/c1-21-35-28-30(40(21)20-22-9-6-5-7-10-22)36-32(41-25-12-8-11-24(18-25)29-34-15-16-39(29)4)37-31(28)42-27-17-23(19-33)13-14-26(27)38(2)3/h5-14,17-18H,15-16,20H2,1-4H3.
What are the key properties of 3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile?
3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile has a molecular weight of 558.65 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile is sourced from PubChem (CID 18916976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).