6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one

C31H35N3O3 — CID 167682678

About 6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one

6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one (PubChem CID 167682678) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one.

Molecular Properties

• Compound Name: 6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one
• PubChem CID: 167682678
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: 6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one
• SMILES: COC1CN(Cc2ccc(C#Cc3ccc([C@](C)(CNC4CC4)CC4=C(O)C(=O)CC=N4)cc3)cc2)C1
• InChI: InChI=1S/C31H35N3O3/c1-31(21-33-26-13-14-26,17-28-30(36)29(35)15-16-32-28)25-11-9-23(10-12-25)4-3-22-5-7-24(8-6-22)18-34-19-27(20-34)37-2/h5-12,16,26-27,33,36H,13-15,17-21H2,1-2H3/t31-/m0/s1
• InChIKey: IPPUIKYPUWBJFP-HKBQPEDESA-N
• XLogP: 4.13
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one?

The IUPAC name of 6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one (CID 167682678) is 6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one.

What is the SMILES notation for 6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one?

The canonical SMILES for 6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one is COC1CN(Cc2ccc(C#Cc3ccc([C@](C)(CNC4CC4)CC4=C(O)C(=O)CC=N4)cc3)cc2)C1.

What is the InChIKey of 6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one?

The InChIKey is IPPUIKYPUWBJFP-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35N3O3/c1-31(21-33-26-13-14-26,17-28-30(36)29(35)15-16-32-28)25-11-9-23(10-12-25)4-3-22-5-7-24(8-6-22)18-34-19-27(20-34)37-2/h5-12,16,26-27,33,36H,13-15,17-21H2,1-2H3/t31-/m0/s1.

What are the key properties of 6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one?

6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one has a molecular weight of 497.64 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-3-(cyclopropylamino)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-methylpropyl]-5-hydroxy-3H-pyridin-4-one is sourced from PubChem (CID 167682678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).