About N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (PubChem CID 117079875) has the molecular formula C30H28F3N9O
and a molecular weight of 587.61 g/mol. Its IUPAC name is N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide |
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| PubChem CID | 117079875 |
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| Molecular Formula | C30H28F3N9O |
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| Molecular Weight | 587.61 g/mol |
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| Exact Mass | 587.24 |
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| IUPAC Name | N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide |
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| SMILES | CC(=O)Nc1ccc(Nc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C30H28F3N9O/c1-20(43)36-23-9-11-24(12-10-23)37-27-26-28(42(19-35-26)18-21-5-7-22(8-6-21)30(31,32)33)39-29(38-27)41-16-14-40(15-17-41)25-4-2-3-13-34-25/h2-13,19H,14-18H2,1H3,(H,36,43)(H,37,38,39) |
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| InChIKey | HRIPEIVMHXNMEB-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 104.10 Ų |
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| H-Bond Donors | 2 |
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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 | 5.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (CID 117079875) is N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The InChIKey is HRIPEIVMHXNMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N9O/c1-20(43)36-23-9-11-24(12-10-23)37-27-26-28(42(19-35-26)18-21-5-7-22(8-6-21)30(31,32)33)39-29(38-27)41-16-14-40(15-17-41)25-4-2-3-13-34-25/h2-13,19H,14-18H2,1H3,(H,36,43)(H,37,38,39).
What are the key properties of N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide has a molecular weight of 587.61 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117079875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).