About (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone
(4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone (PubChem CID 117081211) has the molecular formula C33H32F3N7O2
and a molecular weight of 615.66 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone.
Molecular Properties
| Compound Name | (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone |
|---|
| PubChem CID | 117081211 |
|---|
| Molecular Formula | C33H32F3N7O2 |
|---|
| Molecular Weight | 615.66 g/mol |
|---|
| Exact Mass | 615.26 |
|---|
| IUPAC Name | (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone |
|---|
| SMILES | CN1CCN(C(=O)c2ccc(-c3nc(NCCOc4ccccc4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1 |
|---|
| InChI | InChI=1S/C33H32F3N7O2/c1-41-16-18-42(19-17-41)32(44)25-11-9-24(10-12-25)29-39-30(37-15-20-45-27-5-3-2-4-6-27)28-31(40-29)43(22-38-28)21-23-7-13-26(14-8-23)33(34,35)36/h2-14,22H,15-21H2,1H3,(H,37,39,40) |
|---|
| InChIKey | RFRFYCKOTLNMRA-UHFFFAOYSA-N |
|---|
| XLogP | 5.44 |
|---|
| TPSA | 88.41 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 615.66 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone 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 (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone (CID 117081211) is (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone is CN1CCN(C(=O)c2ccc(-c3nc(NCCOc4ccccc4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?
The InChIKey is RFRFYCKOTLNMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O2/c1-41-16-18-42(19-17-41)32(44)25-11-9-24(10-12-25)29-39-30(37-15-20-45-27-5-3-2-4-6-27)28-31(40-29)43(22-38-28)21-23-7-13-26(14-8-23)33(34,35)36/h2-14,22H,15-21H2,1H3,(H,37,39,40).
What are the key properties of (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone has a molecular weight of 615.66 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone is sourced from PubChem (CID 117081211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).