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

C29H31FN4O4 — CID 146447249

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

4-[(2R)-2-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-hydroxyazetidin-1-yl)propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447249) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-[(2R)-2-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-hydroxyazetidin-1-yl)propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(2R)-2-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-hydroxyazetidin-1-yl)propyl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 146447249
• Molecular Formula: C29H31FN4O4
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.23
• IUPAC Name: 4-[(2R)-2-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-hydroxyazetidin-1-yl)propyl]-5-hydroxy-1H-pyrimidin-6-one
• SMILES: O=c1[nH]cnc(C[C@@H](CN2CC(O)C2)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)c(F)c2)c1O
• InChI: InChI=1S/C29H31FN4O4/c30-26-13-23(24(16-34-17-25(35)18-34)14-27-28(36)29(37)32-19-31-27)8-7-22(26)6-5-20-1-3-21(4-2-20)15-33-9-11-38-12-10-33/h1-4,7-8,13,19,24-25,35-36H,9-12,14-18H2,(H,31,32,37)/t24-/m0/s1
• InChIKey: BYEFGFPMIVWYNT-DEOSSOPVSA-N
• XLogP: 1.85
• TPSA: 101.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-hydroxyazetidin-1-yl)propyl]-5-hydroxy-1H-pyrimidin-6-one?

The IUPAC name of 4-[(2R)-2-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-hydroxyazetidin-1-yl)propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447249) is 4-[(2R)-2-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-hydroxyazetidin-1-yl)propyl]-5-hydroxy-1H-pyrimidin-6-one.

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

The canonical SMILES for 4-[(2R)-2-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-hydroxyazetidin-1-yl)propyl]-5-hydroxy-1H-pyrimidin-6-one is O=c1[nH]cnc(C[C@@H](CN2CC(O)C2)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)c(F)c2)c1O.

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

The InChIKey is BYEFGFPMIVWYNT-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31FN4O4/c30-26-13-23(24(16-34-17-25(35)18-34)14-27-28(36)29(37)32-19-31-27)8-7-22(26)6-5-20-1-3-21(4-2-20)15-33-9-11-38-12-10-33/h1-4,7-8,13,19,24-25,35-36H,9-12,14-18H2,(H,31,32,37)/t24-/m0/s1.

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

4-[(2R)-2-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-hydroxyazetidin-1-yl)propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 518.59 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-[3-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-hydroxyazetidin-1-yl)propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).