About (E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile
(E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 88902432) has the molecular formula C32H27N7O
and a molecular weight of 525.62 g/mol. Its IUPAC name is (E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile.
Molecular Properties
| Compound Name | (E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile |
|---|
| PubChem CID | 88902432 |
|---|
| Molecular Formula | C32H27N7O |
|---|
| Molecular Weight | 525.62 g/mol |
|---|
| Exact Mass | 525.23 |
|---|
| IUPAC Name | (E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile |
|---|
| SMILES | C#Cc1ccc(Nc2nc(Nc3c(C)cc(/C=C/C#N)cc3C)c3ncn(Cc4ccc(OC)cc4)c3n2)cc1 |
|---|
| InChI | InChI=1S/C32H27N7O/c1-5-23-8-12-26(13-9-23)35-32-37-30(36-28-21(2)17-25(7-6-16-33)18-22(28)3)29-31(38-32)39(20-34-29)19-24-10-14-27(40-4)15-11-24/h1,6-15,17-18,20H,19H2,2-4H3,(H2,35,36,37,38)/b7-6+ |
|---|
| InChIKey | AEKMFADTSHSPTC-VOTSOKGWSA-N |
|---|
| XLogP | 6.51 |
|---|
| TPSA | 100.68 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 525.62 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile 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 (E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile (CID 88902432) is (E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile is C#Cc1ccc(Nc2nc(Nc3c(C)cc(/C=C/C#N)cc3C)c3ncn(Cc4ccc(OC)cc4)c3n2)cc1.
What is the InChIKey of (E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is AEKMFADTSHSPTC-VOTSOKGWSA-N. The full InChI is InChI=1S/C32H27N7O/c1-5-23-8-12-26(13-9-23)35-32-37-30(36-28-21(2)17-25(7-6-16-33)18-22(28)3)29-31(38-32)39(20-34-29)19-24-10-14-27(40-4)15-11-24/h1,6-15,17-18,20H,19H2,2-4H3,(H2,35,36,37,38)/b7-6+.
What are the key properties of (E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile?
(E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 525.62 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(4-ethynylanilino)-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 88902432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).