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

C29H33FN4O3 — CID 146447326

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

4-[(2S)-3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447326) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is 4-[(2S)-3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(2S)-3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 146447326
• Molecular Formula: C29H33FN4O3
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.25
• IUPAC Name: 4-[(2S)-3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• SMILES: C[C@@H](CF)NC[C@@H](Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
• InChI: InChI=1S/C29H33FN4O3/c1-21(17-30)31-18-26(16-27-28(35)29(36)33-20-32-27)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)19-34-12-14-37-15-13-34/h4-11,20-21,26,31,35H,12-19H2,1H3,(H,32,33,36)/t21-,26+/m0/s1
• InChIKey: MTOSIUCJLYLHIU-HFZDXXHNSA-N
• XLogP: 2.98
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• 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-[(2S)-3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The IUPAC name of 4-[(2S)-3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447326) is 4-[(2S)-3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

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

The canonical SMILES for 4-[(2S)-3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is C[C@@H](CF)NC[C@@H](Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.

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

The InChIKey is MTOSIUCJLYLHIU-HFZDXXHNSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-21(17-30)31-18-26(16-27-28(35)29(36)33-20-32-27)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)19-34-12-14-37-15-13-34/h4-11,20-21,26,31,35H,12-19H2,1H3,(H,32,33,36)/t21-,26+/m0/s1.

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

4-[(2S)-3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 504.61 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-3-[[(2S)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).