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

C29H31FN4O3 — CID 146447155

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

4-[3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447155) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 146447155
• Molecular Formula: C29H31FN4O3
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.24
• IUPAC Name: 4-[3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• SMILES: O=c1[nH]cnc(CC(CN2CC(F)C2)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O
• InChI: InChI=1S/C29H31FN4O3/c30-26-18-34(19-26)17-25(15-27-28(35)29(36)32-20-31-27)24-9-7-22(8-10-24)2-1-21-3-5-23(6-4-21)16-33-11-13-37-14-12-33/h3-10,20,25-26,35H,11-19H2,(H,31,32,36)
• InChIKey: FVCZJQPUOWLKEY-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• 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-[3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The IUPAC name of 4-[3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447155) is 4-[3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

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

The canonical SMILES for 4-[3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is O=c1[nH]cnc(CC(CN2CC(F)C2)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O.

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

The InChIKey is FVCZJQPUOWLKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c30-26-18-34(19-26)17-25(15-27-28(35)29(36)32-20-31-27)24-9-7-22(8-10-24)2-1-21-3-5-23(6-4-21)16-33-11-13-37-14-12-33/h3-10,20,25-26,35H,11-19H2,(H,31,32,36).

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

4-[3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 502.59 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).