4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one

C29H31FN4O3 — CID 146447071

About 4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one

4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447071) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 146447071
• Molecular Formula: C29H31FN4O3
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.24
• IUPAC Name: 4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• SMILES: COC1CN(Cc2ccc(C#Cc3ccc([C@H](Cc4nc[nH]c(=O)c4O)CN4CC(F)C4)cc3)cc2)C1
• InChI: InChI=1S/C29H31FN4O3/c1-37-26-17-33(18-26)13-22-6-4-20(5-7-22)2-3-21-8-10-23(11-9-21)24(14-34-15-25(30)16-34)12-27-28(35)29(36)32-19-31-27/h4-11,19,24-26,35H,12-18H2,1H3,(H,31,32,36)/t24-/m1/s1
• InChIKey: BTEYPYNJYDIOQK-XMMPIXPASA-N
• XLogP: 2.69
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	2.69
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 4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The IUPAC name of 4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447071) is 4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The canonical SMILES for 4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is COC1CN(Cc2ccc(C#Cc3ccc([C@H](Cc4nc[nH]c(=O)c4O)CN4CC(F)C4)cc3)cc2)C1.

What is the InChIKey of 4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The InChIKey is BTEYPYNJYDIOQK-XMMPIXPASA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-37-26-17-33(18-26)13-22-6-4-20(5-7-22)2-3-21-8-10-23(11-9-21)24(14-34-15-25(30)16-34)12-27-28(35)29(36)32-19-31-27/h4-11,19,24-26,35H,12-18H2,1H3,(H,31,32,36)/t24-/m1/s1.

What are the key properties of 4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 502.59 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).