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

C30H35FN4O3 — CID 146447086

About 4-[3-[(1-fluoro-2-methylpropan-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-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447086) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is 4-[3-[(1-fluoro-2-methylpropan-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-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 146447086
• Molecular Formula: C30H35FN4O3
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.27
• IUPAC Name: 4-[3-[(1-fluoro-2-methylpropan-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(C)(C)CF)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1
• InChI: InChI=1S/C30H35FN4O3/c1-30(2,19-31)34-15-25(14-27-28(36)29(37)33-20-32-27)24-12-10-22(11-13-24)5-4-21-6-8-23(9-7-21)16-35-17-26(18-35)38-3/h6-13,20,25-26,34,36H,14-19H2,1-3H3,(H,32,33,37)
• InChIKey: NZAALCLDEFRPQB-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
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-[(1-fluoro-2-methylpropan-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-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447086) is 4-[3-[(1-fluoro-2-methylpropan-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-2-methylpropan-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-2-methylpropan-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(C)(C)CF)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1.

What is the InChIKey of 4-[3-[(1-fluoro-2-methylpropan-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 NZAALCLDEFRPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-30(2,19-31)34-15-25(14-27-28(36)29(37)33-20-32-27)24-12-10-22(11-13-24)5-4-21-6-8-23(9-7-21)16-35-17-26(18-35)38-3/h6-13,20,25-26,34,36H,14-19H2,1-3H3,(H,32,33,37).

What are the key properties of 4-[3-[(1-fluoro-2-methylpropan-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-2-methylpropan-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 518.63 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1-fluoro-2-methylpropan-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 146447086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).