About N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117089457) has the molecular formula C33H34F3N7O
and a molecular weight of 601.68 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
Molecular Properties
| Compound Name | N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine |
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| PubChem CID | 117089457 |
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| Molecular Formula | C33H34F3N7O |
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| Molecular Weight | 601.68 g/mol |
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| Exact Mass | 601.28 |
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| IUPAC Name | N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine |
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| SMILES | COc1ccc(CCNc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C33H34F3N7O/c1-41-17-19-42(20-18-41)27-11-7-25(8-12-27)30-39-31(37-16-15-23-5-13-28(44-2)14-6-23)29-32(40-30)43(22-38-29)21-24-3-9-26(10-4-24)33(34,35)36/h3-14,22H,15-21H2,1-2H3,(H,37,39,40) |
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| InChIKey | SLCIRCKECBFNSQ-UHFFFAOYSA-N |
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| XLogP | 5.98 |
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| TPSA | 71.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.68 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117089457) is N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is COc1ccc(CCNc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is SLCIRCKECBFNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O/c1-41-17-19-42(20-18-41)27-11-7-25(8-12-27)30-39-31(37-16-15-23-5-13-28(44-2)14-6-23)29-32(40-30)43(22-38-29)21-24-3-9-26(10-4-24)33(34,35)36/h3-14,22H,15-21H2,1-2H3,(H,37,39,40).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 601.68 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117089457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).