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

C30H35FN4O3 — CID 146447376

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

4-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447376) 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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• PubChem CID: 146447376
• 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-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
• SMILES: CC(C)(CF)NCC(Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
• InChI: InChI=1S/C30H35FN4O3/c1-30(2,20-31)34-18-26(17-27-28(36)29(37)33-21-32-27)25-11-9-23(10-12-25)4-3-22-5-7-24(8-6-22)19-35-13-15-38-16-14-35/h5-12,21,26,34,36H,13-20H2,1-2H3,(H,32,33,37)
• InChIKey: DTXRGUSKZOUYFL-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• 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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447376) is 4-[3-[(1-fluoro-2-methylpropan-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-[3-[(1-fluoro-2-methylpropan-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-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is CC(C)(CF)NCC(Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.

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

The InChIKey is DTXRGUSKZOUYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-30(2,20-31)34-18-26(17-27-28(36)29(37)33-21-32-27)25-11-9-23(10-12-25)4-3-22-5-7-24(8-6-22)19-35-13-15-38-16-14-35/h5-12,21,26,34,36H,13-20H2,1-2H3,(H,32,33,37).

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

4-[3-[(1-fluoro-2-methylpropan-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 518.63 g/mol, XLogP of 3.37, 9 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-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).