About N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide
N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide (PubChem CID 135369742) has the molecular formula C28H32N8O4
and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide.
Molecular Properties
| Compound Name | N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide |
|---|
| PubChem CID | 135369742 |
|---|
| Molecular Formula | C28H32N8O4 |
|---|
| Molecular Weight | 544.62 g/mol |
|---|
| Exact Mass | 544.25 |
|---|
| IUPAC Name | N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide |
|---|
| SMILES | CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(N3CCCCC3CCO)nc21 |
|---|
| InChI | InChI=1S/C28H32N8O4/c1-18(2)35-17-29-24-25(32-28(33-26(24)35)34-14-4-3-8-22(34)13-15-37)30-20-6-5-7-21(16-20)31-27(38)19-9-11-23(12-10-19)36(39)40/h5-7,9-12,16-18,22,37H,3-4,8,13-15H2,1-2H3,(H,31,38)(H,30,32,33) |
|---|
| InChIKey | MYGGJENROAGZGX-UHFFFAOYSA-N |
|---|
| XLogP | 5.05 |
|---|
| TPSA | 151.34 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 544.62 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide 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 N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide (CID 135369742) is N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide is CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(N3CCCCC3CCO)nc21.
What is the InChIKey of N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide?
The InChIKey is MYGGJENROAGZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O4/c1-18(2)35-17-29-24-25(32-28(33-26(24)35)34-14-4-3-8-22(34)13-15-37)30-20-6-5-7-21(16-20)31-27(38)19-9-11-23(12-10-19)36(39)40/h5-7,9-12,16-18,22,37H,3-4,8,13-15H2,1-2H3,(H,31,38)(H,30,32,33).
What are the key properties of N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide?
N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide has a molecular weight of 544.62 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 135369742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).