About benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate
benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 58014922) has the molecular formula C31H38N8O4
and a molecular weight of 586.70 g/mol. Its IUPAC name is benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate |
|---|
| PubChem CID | 58014922 |
|---|
| Molecular Formula | C31H38N8O4 |
|---|
| Molecular Weight | 586.70 g/mol |
|---|
| Exact Mass | 586.30 |
|---|
| IUPAC Name | benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate |
|---|
| SMILES | CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CCC(NC(=O)OCc5ccccc5)CC4)n3)cc2)CC1 |
|---|
| InChI | InChI=1S/C31H38N8O4/c1-21(40)38-15-17-39(18-16-38)26-13-11-24(12-14-26)35-30-33-19-27(28(32)41)29(37-30)34-23-7-9-25(10-8-23)36-31(42)43-20-22-5-3-2-4-6-22/h2-6,11-14,19,23,25H,7-10,15-18,20H2,1H3,(H2,32,41)(H,36,42)(H2,33,34,35,37) |
|---|
| InChIKey | QFGJYKIKASQTLQ-UHFFFAOYSA-N |
|---|
| XLogP | 3.64 |
|---|
| TPSA | 154.81 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 586.70 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
|---|
Analyze benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate 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 benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 58014922) is benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate is CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CCC(NC(=O)OCc5ccccc5)CC4)n3)cc2)CC1.
What is the InChIKey of benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is QFGJYKIKASQTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O4/c1-21(40)38-15-17-39(18-16-38)26-13-11-24(12-14-26)35-30-33-19-27(28(32)41)29(37-30)34-23-7-9-25(10-8-23)36-31(42)43-20-22-5-3-2-4-6-22/h2-6,11-14,19,23,25H,7-10,15-18,20H2,1H3,(H2,32,41)(H,36,42)(H2,33,34,35,37).
What are the key properties of benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate?
benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 586.70 g/mol, XLogP of 3.64, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 58014922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).