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

C30H35FN4O3 — CID 175833922

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

3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxypyrimidin-4-one (PubChem CID 175833922) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is 3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxypyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxypyrimidin-4-one
• PubChem CID: 175833922
• Molecular Formula: C30H35FN4O3
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.27
• IUPAC Name: 3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxypyrimidin-4-one
• SMILES: CC(C)(CF)NCC(Cn1cncc(O)c1=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
• InChI: InChI=1S/C30H35FN4O3/c1-30(2,21-31)33-17-27(20-35-22-32-18-28(36)29(35)37)26-11-9-24(10-12-26)4-3-23-5-7-25(8-6-23)19-34-13-15-38-16-14-34/h5-12,18,22,27,33,36H,13-17,19-21H2,1-2H3
• InChIKey: OWISOJJMZLDCQE-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
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 3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxypyrimidin-4-one?

The IUPAC name of 3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxypyrimidin-4-one (CID 175833922) is 3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxypyrimidin-4-one.

What is the SMILES notation for 3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxypyrimidin-4-one?

The canonical SMILES for 3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxypyrimidin-4-one is CC(C)(CF)NCC(Cn1cncc(O)c1=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.

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

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

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

3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxypyrimidin-4-one has a molecular weight of 518.63 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxypyrimidin-4-one is sourced from PubChem (CID 175833922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).