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

C29H33FN4O3 — CID 146447191

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

4-[3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447191) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is 4-[3-[[(2S)-1-fluoropropan-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-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 146447191
• Molecular Formula: C29H33FN4O3
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.25
• IUPAC Name: 4-[3-[[(2S)-1-fluoropropan-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(CN[C@@H](C)CF)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1
• InChI: InChI=1S/C29H33FN4O3/c1-20(14-30)31-15-25(13-27-28(35)29(36)33-19-32-27)24-11-9-22(10-12-24)4-3-21-5-7-23(8-6-21)16-34-17-26(18-34)37-2/h5-12,19-20,25-26,31,35H,13-18H2,1-2H3,(H,32,33,36)/t20-,25?/m0/s1
• InChIKey: BYIWDLCODFFARC-JINQPTGOSA-N
• XLogP: 2.98
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	2.98
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-[[(2S)-1-fluoropropan-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-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447191) is 4-[3-[[(2S)-1-fluoropropan-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-[[(2S)-1-fluoropropan-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-[[(2S)-1-fluoropropan-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(CN[C@@H](C)CF)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1.

What is the InChIKey of 4-[3-[[(2S)-1-fluoropropan-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 BYIWDLCODFFARC-JINQPTGOSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-20(14-30)31-15-25(13-27-28(35)29(36)33-19-32-27)24-11-9-22(10-12-24)4-3-21-5-7-23(8-6-21)16-34-17-26(18-34)37-2/h5-12,19-20,25-26,31,35H,13-18H2,1-2H3,(H,32,33,36)/t20-,25?/m0/s1.

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

4-[3-[[(2S)-1-fluoropropan-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 504.61 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(2S)-1-fluoropropan-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 146447191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).