About 2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 127045160) has the molecular formula C24H28N10O3
and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide |
|---|
| PubChem CID | 127045160 |
|---|
| Molecular Formula | C24H28N10O3 |
|---|
| Molecular Weight | 504.56 g/mol |
|---|
| Exact Mass | 504.23 |
|---|
| IUPAC Name | 2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide |
|---|
| SMILES | CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc21 |
|---|
| InChI | InChI=1S/C24H28N10O3/c1-3-34-18(14-32(2)24-26-12-16(13-27-24)23(35)31-36)28-19-21(33-8-10-37-11-9-33)29-20(30-22(19)34)15-4-6-17(25)7-5-15/h4-7,12-13,36H,3,8-11,14,25H2,1-2H3,(H,31,35) |
|---|
| InChIKey | LHUYFNVIMYCDID-UHFFFAOYSA-N |
|---|
| XLogP | 1.48 |
|---|
| TPSA | 160.44 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 12 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 504.56 |
| LogP ≤ 5 | 1.48 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-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-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 127045160) is 2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc21.
What is the InChIKey of 2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is LHUYFNVIMYCDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N10O3/c1-3-34-18(14-32(2)24-26-12-16(13-27-24)23(35)31-36)28-19-21(33-8-10-37-11-9-33)29-20(30-22(19)34)15-4-6-17(25)7-5-15/h4-7,12-13,36H,3,8-11,14,25H2,1-2H3,(H,31,35).
What are the key properties of 2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-aminophenyl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 127045160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).