6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one

C31H40FN5O2 — CID 70822709

About 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one

6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one (PubChem CID 70822709) has the molecular formula C31H40FN5O2 and a molecular weight of 533.69 g/mol. Its IUPAC name is 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one
• PubChem CID: 70822709
• Molecular Formula: C31H40FN5O2
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.32
• IUPAC Name: 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one
• SMILES: CCCCCCCC1CCN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)C1
• InChI: InChI=1S/C31H40FN5O2/c1-3-4-5-6-7-8-23-14-16-36(21-23)25-11-9-24(10-12-25)29-22-37(17-18-39-29)31-34-28(19-30(38)35(31)2)26-13-15-33-20-27(26)32/h9-13,15,19-20,23,29H,3-8,14,16-18,21-22H2,1-2H3/t23?,29-/m1/s1
• InChIKey: IXRJSGWQFFJYNI-GJQLDDCUSA-N
• XLogP: 5.75
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one?

The IUPAC name of 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one (CID 70822709) is 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one.

What is the SMILES notation for 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one?

The canonical SMILES for 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one is CCCCCCCC1CCN(c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)C1.

What is the InChIKey of 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one?

The InChIKey is IXRJSGWQFFJYNI-GJQLDDCUSA-N. The full InChI is InChI=1S/C31H40FN5O2/c1-3-4-5-6-7-8-23-14-16-36(21-23)25-11-9-24(10-12-25)29-22-37(17-18-39-29)31-34-28(19-30(38)35(31)2)26-13-15-33-20-27(26)32/h9-13,15,19-20,23,29H,3-8,14,16-18,21-22H2,1-2H3/t23?,29-/m1/s1.

What are the key properties of 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one?

6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one has a molecular weight of 533.69 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 70822709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).