About [4-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
[4-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117079187) has the molecular formula C32H30F3N7O
and a molecular weight of 585.63 g/mol. Its IUPAC name is [4-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone |
|---|
| PubChem CID | 117079187 |
|---|
| Molecular Formula | C32H30F3N7O |
|---|
| Molecular Weight | 585.63 g/mol |
|---|
| Exact Mass | 585.25 |
|---|
| IUPAC Name | [4-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone |
|---|
| SMILES | CN1CCN(C(=O)c2ccc(-c3nc(NCc4ccccc4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1 |
|---|
| InChI | InChI=1S/C32H30F3N7O/c1-40-15-17-41(18-16-40)31(43)25-11-9-24(10-12-25)28-38-29(36-19-22-5-3-2-4-6-22)27-30(39-28)42(21-37-27)20-23-7-13-26(14-8-23)32(33,34)35/h2-14,21H,15-20H2,1H3,(H,36,38,39) |
|---|
| InChIKey | MBHSUCFZFUQHOF-UHFFFAOYSA-N |
|---|
| XLogP | 5.56 |
|---|
| TPSA | 79.18 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 585.63 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [4-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)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-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117079187) is [4-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3nc(NCc4ccccc4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1.
What is the InChIKey of [4-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MBHSUCFZFUQHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O/c1-40-15-17-41(18-16-40)31(43)25-11-9-24(10-12-25)28-38-29(36-19-22-5-3-2-4-6-22)27-30(39-28)42(21-37-27)20-23-7-13-26(14-8-23)32(33,34)35/h2-14,21H,15-20H2,1H3,(H,36,38,39).
What are the key properties of [4-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 585.63 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117079187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).