About [4-[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
[4-[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117085389) has the molecular formula C31H34F3N7O
and a molecular weight of 577.66 g/mol. Its IUPAC name is [4-[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 117085389 |
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| Molecular Formula | C31H34F3N7O |
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| Molecular Weight | 577.66 g/mol |
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| Exact Mass | 577.28 |
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| IUPAC Name | [4-[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | CN1CCN(C(=O)c2ccc(-c3nc(NCc4cccc(C(F)(F)F)c4)c4ncn(C5CCCCC5)c4n3)cc2)CC1 |
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| InChI | InChI=1S/C31H34F3N7O/c1-39-14-16-40(17-15-39)30(42)23-12-10-22(11-13-23)27-37-28(35-19-21-6-5-7-24(18-21)31(32,33)34)26-29(38-27)41(20-36-26)25-8-3-2-4-9-25/h5-7,10-13,18,20,25H,2-4,8-9,14-17,19H2,1H3,(H,35,37,38) |
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| InChIKey | WSAVGZWVEASQTP-UHFFFAOYSA-N |
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| XLogP | 6.02 |
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| TPSA | 79.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.66 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117085389) is [4-[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3nc(NCc4cccc(C(F)(F)F)c4)c4ncn(C5CCCCC5)c4n3)cc2)CC1.
What is the InChIKey of [4-[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WSAVGZWVEASQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O/c1-39-14-16-40(17-15-39)30(42)23-12-10-22(11-13-23)27-37-28(35-19-21-6-5-7-24(18-21)31(32,33)34)26-29(38-27)41(20-36-26)25-8-3-2-4-9-25/h5-7,10-13,18,20,25H,2-4,8-9,14-17,19H2,1H3,(H,35,37,38).
What are the key properties of [4-[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 577.66 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117085389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).