About 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416818) has the molecular formula C26H38N8O3
and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide |
|---|
| PubChem CID | 89416818 |
|---|
| Molecular Formula | C26H38N8O3 |
|---|
| Molecular Weight | 510.64 g/mol |
|---|
| Exact Mass | 510.31 |
|---|
| IUPAC Name | 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide |
|---|
| SMILES | [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(OCCN3CCN(CCO)CC3)cc2)c1C(N)=O |
|---|
| InChI | InChI=1S/C26H38N8O3/c27-19-22-23(24(28)36)25(31-26(30-22)34-9-3-1-2-4-10-34)29-20-5-7-21(8-6-20)37-18-16-33-13-11-32(12-14-33)15-17-35/h5-8,19,27,35H,1-4,9-18H2,(H2,28,36)(H,29,30,31)/b27-19+ |
|---|
| InChIKey | PLRVOIGCBGTLTD-ZXVVBBHZSA-N |
|---|
| XLogP | 1.69 |
|---|
| TPSA | 143.93 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 510.64 |
| LogP ≤ 5 | 1.69 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide 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 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416818) is 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(OCCN3CCN(CCO)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is PLRVOIGCBGTLTD-ZXVVBBHZSA-N. The full InChI is InChI=1S/C26H38N8O3/c27-19-22-23(24(28)36)25(31-26(30-22)34-9-3-1-2-4-10-34)29-20-5-7-21(8-6-20)37-18-16-33-13-11-32(12-14-33)15-17-35/h5-8,19,27,35H,1-4,9-18H2,(H2,28,36)(H,29,30,31)/b27-19+.
What are the key properties of 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 1.69, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).