About 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide
9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide (PubChem CID 57398746) has the molecular formula C32H36BrN7
and a molecular weight of 598.59 g/mol. Its IUPAC name is 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide.
Molecular Properties
| Compound Name | 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide |
|---|
| PubChem CID | 57398746 |
|---|
| Molecular Formula | C32H36BrN7 |
|---|
| Molecular Weight | 598.59 g/mol |
|---|
| Exact Mass | 597.22 |
|---|
| IUPAC Name | 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide |
|---|
| SMILES | Nc1ncnc2c1ncn2Cc1ccc(CCCCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1.[Br-] |
|---|
| InChI | InChI=1S/C32H36N7.BrH/c33-31-30-32(35-23-34-31)39(24-36-30)22-28-13-9-26(10-14-28)6-2-1-5-25-7-11-27(12-8-25)21-37-19-15-29(16-20-37)38-17-3-4-18-38;/h7-16,19-20,23-24H,1-6,17-18,21-22H2,(H2,33,34,35);1H/q+1;/p-1 |
|---|
| InChIKey | CBNIFFRLHIYNSS-UHFFFAOYSA-M |
|---|
| XLogP | 1.96 |
|---|
| TPSA | 76.74 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 598.59 |
| LogP ≤ 5 | 1.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide 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 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide?
The IUPAC name of 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide (CID 57398746) is 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide.
What is the SMILES notation for 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide?
The canonical SMILES for 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide is Nc1ncnc2c1ncn2Cc1ccc(CCCCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1.[Br-].
What is the InChIKey of 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide?
The InChIKey is CBNIFFRLHIYNSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H36N7.BrH/c33-31-30-32(35-23-34-31)39(24-36-30)22-28-13-9-26(10-14-28)6-2-1-5-25-7-11-27(12-8-25)21-37-19-15-29(16-20-37)38-17-3-4-18-38;/h7-16,19-20,23-24H,1-6,17-18,21-22H2,(H2,33,34,35);1H/q+1;/p-1.
What are the key properties of 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide?
9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide has a molecular weight of 598.59 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide is sourced from PubChem (CID 57398746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).