About N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117080847) has the molecular formula C32H32F3N9O
and a molecular weight of 615.66 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
Molecular Properties
| Compound Name | N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine |
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| PubChem CID | 117080847 |
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| Molecular Formula | C32H32F3N9O |
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| Molecular Weight | 615.66 g/mol |
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| Exact Mass | 615.27 |
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| IUPAC Name | N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine |
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| SMILES | FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1 |
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| InChI | InChI=1S/C32H32F3N9O/c33-32(34,35)24-6-4-23(5-7-24)21-44-22-37-28-29(38-25-8-10-26(11-9-25)41-17-19-45-20-18-41)39-31(40-30(28)44)43-15-13-42(14-16-43)27-3-1-2-12-36-27/h1-12,22H,13-21H2,(H,38,39,40) |
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| InChIKey | GYVWBYMHYINRHE-UHFFFAOYSA-N |
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| XLogP | 5.20 |
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| TPSA | 87.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 615.66 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117080847) is N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is GYVWBYMHYINRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N9O/c33-32(34,35)24-6-4-23(5-7-24)21-44-22-37-28-29(38-25-8-10-26(11-9-25)41-17-19-45-20-18-41)39-31(40-30(28)44)43-15-13-42(14-16-43)27-3-1-2-12-36-27/h1-12,22H,13-21H2,(H,38,39,40).
What are the key properties of N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 615.66 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117080847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).