About 8-cyclopentyl-5-[2-(3-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
8-cyclopentyl-5-[2-(3-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156767129) has the molecular formula C34H37N5O
and a molecular weight of 531.70 g/mol. Its IUPAC name is 8-cyclopentyl-5-[2-(3-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 8-cyclopentyl-5-[2-(3-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one |
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| PubChem CID | 156767129 |
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| Molecular Formula | C34H37N5O |
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| Molecular Weight | 531.70 g/mol |
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| Exact Mass | 531.30 |
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| IUPAC Name | 8-cyclopentyl-5-[2-(3-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one |
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| SMILES | Cc1cccc(C#Cc2cc(=O)n(C3CCCC3)c3nc(N4CCC(NCCc5ccccc5)CC4)ncc23)c1 |
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| InChI | InChI=1S/C34H37N5O/c1-25-8-7-11-27(22-25)14-15-28-23-32(40)39(30-12-5-6-13-30)33-31(28)24-36-34(37-33)38-20-17-29(18-21-38)35-19-16-26-9-3-2-4-10-26/h2-4,7-11,22-24,29-30,35H,5-6,12-13,16-21H2,1H3 |
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| InChIKey | DILGXMXNESGGIU-UHFFFAOYSA-N |
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| XLogP | 5.42 |
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| TPSA | 63.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.70 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-cyclopentyl-5-[2-(3-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-5-[2-(3-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one (CID 156767129) is 8-cyclopentyl-5-[2-(3-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-5-[2-(3-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-5-[2-(3-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one is Cc1cccc(C#Cc2cc(=O)n(C3CCCC3)c3nc(N4CCC(NCCc5ccccc5)CC4)ncc23)c1.
What is the InChIKey of 8-cyclopentyl-5-[2-(3-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DILGXMXNESGGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O/c1-25-8-7-11-27(22-25)14-15-28-23-32(40)39(30-12-5-6-13-30)33-31(28)24-36-34(37-33)38-20-17-29(18-21-38)35-19-16-26-9-3-2-4-10-26/h2-4,7-11,22-24,29-30,35H,5-6,12-13,16-21H2,1H3.
What are the key properties of 8-cyclopentyl-5-[2-(3-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-5-[2-(3-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 531.70 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-5-[2-(3-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156767129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).