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

C29H33FN4O4 — CID 146497614

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

4-[3-[(1-fluoro-3-hydroxypropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146497614) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-[3-[(1-fluoro-3-hydroxypropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[3-[(1-fluoro-3-hydroxypropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 146497614
• Molecular Formula: C29H33FN4O4
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.25
• IUPAC Name: 4-[3-[(1-fluoro-3-hydroxypropan-2-yl)amino]-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(CNC(CO)CF)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1
• InChI: InChI=1S/C29H33FN4O4/c1-38-26-16-34(17-26)15-22-6-4-20(5-7-22)2-3-21-8-10-23(11-9-21)24(14-31-25(13-30)18-35)12-27-28(36)29(37)33-19-32-27/h4-11,19,24-26,31,35-36H,12-18H2,1H3,(H,32,33,37)
• InChIKey: NBGXLNXOERIFAF-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 110.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
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-[3-[(1-fluoro-3-hydroxypropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The IUPAC name of 4-[3-[(1-fluoro-3-hydroxypropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146497614) is 4-[3-[(1-fluoro-3-hydroxypropan-2-yl)amino]-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-[3-[(1-fluoro-3-hydroxypropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The canonical SMILES for 4-[3-[(1-fluoro-3-hydroxypropan-2-yl)amino]-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(CNC(CO)CF)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1.

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

The InChIKey is NBGXLNXOERIFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-38-26-16-34(17-26)15-22-6-4-20(5-7-22)2-3-21-8-10-23(11-9-21)24(14-31-25(13-30)18-35)12-27-28(36)29(37)33-19-32-27/h4-11,19,24-26,31,35-36H,12-18H2,1H3,(H,32,33,37).

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

4-[3-[(1-fluoro-3-hydroxypropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 520.61 g/mol, XLogP of 1.95, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1-fluoro-3-hydroxypropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146497614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).