About 6-chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one
6-chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one (PubChem CID 23151375) has the molecular formula C24H28ClFN4O3
and a molecular weight of 474.96 g/mol. Its IUPAC name is 6-chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 6-chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one |
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| PubChem CID | 23151375 |
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| Molecular Formula | C24H28ClFN4O3 |
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| Molecular Weight | 474.96 g/mol |
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| Exact Mass | 474.18 |
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| IUPAC Name | 6-chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one |
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| SMILES | Cc1nc2cnc(Cl)cc2c(=O)n1-c1ccc(OCCCN2CCCCC2)cc1OC(C)F |
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| InChI | InChI=1S/C24H28ClFN4O3/c1-16(26)33-22-13-18(32-12-6-11-29-9-4-3-5-10-29)7-8-21(22)30-17(2)28-20-15-27-23(25)14-19(20)24(30)31/h7-8,13-16H,3-6,9-12H2,1-2H3 |
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| InChIKey | IYPRUCZVZYCSLK-UHFFFAOYSA-N |
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| XLogP | 4.69 |
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| TPSA | 69.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 474.96 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one (CID 23151375) is 6-chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one is Cc1nc2cnc(Cl)cc2c(=O)n1-c1ccc(OCCCN2CCCCC2)cc1OC(C)F.
What is the InChIKey of 6-chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IYPRUCZVZYCSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O3/c1-16(26)33-22-13-18(32-12-6-11-29-9-4-3-5-10-29)7-8-21(22)30-17(2)28-20-15-27-23(25)14-19(20)24(30)31/h7-8,13-16H,3-6,9-12H2,1-2H3.
What are the key properties of 6-chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one?
6-chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one has a molecular weight of 474.96 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(1-fluoroethoxy)-4-(3-piperidin-1-ylpropoxy)phenyl]-2-methylpyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 23151375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).