About 3-(3-aminophenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
3-(3-aminophenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451450) has the molecular formula C28H32N6O3
and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-(3-aminophenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 3-(3-aminophenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one |
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| PubChem CID | 134451450 |
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| Molecular Formula | C28H32N6O3 |
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| Molecular Weight | 500.60 g/mol |
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| Exact Mass | 500.25 |
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| IUPAC Name | 3-(3-aminophenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one |
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| SMILES | C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(N)c4)n(C)nc3c2=O)CC1)c1ccccc1 |
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| InChI | InChI=1S/C28H32N6O3/c1-19(20-7-4-3-5-8-20)15-23(35)33-13-11-28(37,12-14-33)17-34-18-30-24-25(27(34)36)31-32(2)26(24)21-9-6-10-22(29)16-21/h3-10,16,18-19,37H,11-15,17,29H2,1-2H3/t19-/m1/s1 |
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| InChIKey | MVTJIINPWJPMTH-LJQANCHMSA-N |
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| XLogP | 2.93 |
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| TPSA | 119.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.60 |
| LogP ≤ 5 | 2.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(3-aminophenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-(3-aminophenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 134451450) is 3-(3-aminophenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-aminophenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-aminophenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(N)c4)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-(3-aminophenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is MVTJIINPWJPMTH-LJQANCHMSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-19(20-7-4-3-5-8-20)15-23(35)33-13-11-28(37,12-14-33)17-34-18-30-24-25(27(34)36)31-32(2)26(24)21-9-6-10-22(29)16-21/h3-10,16,18-19,37H,11-15,17,29H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-(3-aminophenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
3-(3-aminophenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 500.60 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).