About 8-cyclopentyl-5-[2-(4-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
8-cyclopentyl-5-[2-(4-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156767148) has the molecular formula C34H37N5O
and a molecular weight of 531.70 g/mol. Its IUPAC name is 8-cyclopentyl-5-[2-(4-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 8-cyclopentyl-5-[2-(4-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one |
|---|
| PubChem CID | 156767148 |
|---|
| Molecular Formula | C34H37N5O |
|---|
| Molecular Weight | 531.70 g/mol |
|---|
| Exact Mass | 531.30 |
|---|
| IUPAC Name | 8-cyclopentyl-5-[2-(4-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one |
|---|
| SMILES | Cc1ccc(C#Cc2cc(=O)n(C3CCCC3)c3nc(N4CCC(NCCc5ccccc5)CC4)ncc23)cc1 |
|---|
| InChI | InChI=1S/C34H37N5O/c1-25-11-13-27(14-12-25)15-16-28-23-32(40)39(30-9-5-6-10-30)33-31(28)24-36-34(37-33)38-21-18-29(19-22-38)35-20-17-26-7-3-2-4-8-26/h2-4,7-8,11-14,23-24,29-30,35H,5-6,9-10,17-22H2,1H3 |
|---|
| InChIKey | CQHWSVSMPMADNK-UHFFFAOYSA-N |
|---|
| XLogP | 5.42 |
|---|
| TPSA | 63.05 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| 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'} |
|---|
Analyze 8-cyclopentyl-5-[2-(4-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 8-cyclopentyl-5-[2-(4-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-5-[2-(4-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one (CID 156767148) is 8-cyclopentyl-5-[2-(4-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-(4-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-5-[2-(4-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one is Cc1ccc(C#Cc2cc(=O)n(C3CCCC3)c3nc(N4CCC(NCCc5ccccc5)CC4)ncc23)cc1.
What is the InChIKey of 8-cyclopentyl-5-[2-(4-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is CQHWSVSMPMADNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O/c1-25-11-13-27(14-12-25)15-16-28-23-32(40)39(30-9-5-6-10-30)33-31(28)24-36-34(37-33)38-21-18-29(19-22-38)35-20-17-26-7-3-2-4-8-26/h2-4,7-8,11-14,23-24,29-30,35H,5-6,9-10,17-22H2,1H3.
What are the key properties of 8-cyclopentyl-5-[2-(4-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-5-[2-(4-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-(4-methylphenyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156767148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).