About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117087265) has the molecular formula C31H28F3N7O2
and a molecular weight of 587.61 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.
Molecular Properties
| Compound Name | 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine |
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| PubChem CID | 117087265 |
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| Molecular Formula | C31H28F3N7O2 |
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| Molecular Weight | 587.61 g/mol |
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| Exact Mass | 587.23 |
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| IUPAC Name | 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine |
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| SMILES | FC(F)(F)c1cccc(CNc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c2ncn3-c2ccccc2)c1 |
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| InChI | InChI=1S/C31H28F3N7O2/c32-31(33,34)23-6-4-5-21(15-23)17-35-28-27-29(41(19-36-27)24-7-2-1-3-8-24)38-30(37-28)40-13-11-39(12-14-40)18-22-9-10-25-26(16-22)43-20-42-25/h1-10,15-16,19H,11-14,17-18,20H2,(H,35,37,38) |
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| InChIKey | IPGRJYOSKNFTHS-UHFFFAOYSA-N |
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| XLogP | 5.50 |
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| TPSA | 80.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.61 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117087265) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1cccc(CNc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c2ncn3-c2ccccc2)c1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is IPGRJYOSKNFTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O2/c32-31(33,34)23-6-4-5-21(15-23)17-35-28-27-29(41(19-36-27)24-7-2-1-3-8-24)38-30(37-28)40-13-11-39(12-14-40)18-22-9-10-25-26(16-22)43-20-42-25/h1-10,15-16,19H,11-14,17-18,20H2,(H,35,37,38).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 587.61 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117087265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).