5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one

C31H32F2N4O4 — CID 156633996

About 5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one

5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one (PubChem CID 156633996) has the molecular formula C31H32F2N4O4 and a molecular weight of 562.62 g/mol. Its IUPAC name is 5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
• PubChem CID: 156633996
• Molecular Formula: C31H32F2N4O4
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.24
• IUPAC Name: 5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one
• SMILES: C#C[C@@]1(F)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc(Oc4ccc(F)cc4)c(N)c3=O)CC2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C31H32F2N4O4/c1-2-30(33)13-12-24(25(18-30)21-6-4-3-5-7-21)28(38)36-16-14-31(40,15-17-36)19-37-20-35-27(26(34)29(37)39)41-23-10-8-22(32)9-11-23/h1,3-11,20,24-25,40H,12-19,34H2/t24-,25+,30-/m1/s1
• InChIKey: KPQJLPOZHWGGTM-UNHDOIQYSA-N
• XLogP: 4.04
• TPSA: 110.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	4.04
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 5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?

The IUPAC name of 5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one (CID 156633996) is 5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one.

What is the SMILES notation for 5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?

The canonical SMILES for 5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one is C#C[C@@]1(F)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc(Oc4ccc(F)cc4)c(N)c3=O)CC2)[C@H](c2ccccc2)C1.

What is the InChIKey of 5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?

The InChIKey is KPQJLPOZHWGGTM-UNHDOIQYSA-N. The full InChI is InChI=1S/C31H32F2N4O4/c1-2-30(33)13-12-24(25(18-30)21-6-4-3-5-7-21)28(38)36-16-14-31(40,15-17-36)19-37-20-35-27(26(34)29(37)39)41-23-10-8-22(32)9-11-23/h1,3-11,20,24-25,40H,12-19,34H2/t24-,25+,30-/m1/s1.

What are the key properties of 5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one?

5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one has a molecular weight of 562.62 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[1-[(1R,2R,4R)-4-ethynyl-4-fluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-(4-fluorophenoxy)pyrimidin-4-one is sourced from PubChem (CID 156633996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).