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

C29H32F3N5O4 — CID 156633908

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

5-amino-6-(3-amino-4-fluorophenoxy)-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 156633908) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is 5-amino-6-(3-amino-4-fluorophenoxy)-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-amino-6-(3-amino-4-fluorophenoxy)-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
• PubChem CID: 156633908
• Molecular Formula: C29H32F3N5O4
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.24
• IUPAC Name: 5-amino-6-(3-amino-4-fluorophenoxy)-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
• SMILES: Nc1cc(Oc2ncn(CC3(O)CCN(C(=O)[C@@H]4CCC(F)(F)C[C@H]4c4ccccc4)CC3)c(=O)c2N)ccc1F
• InChI: InChI=1S/C29H32F3N5O4/c30-22-7-6-19(14-23(22)33)41-25-24(34)27(39)37(17-35-25)16-28(40)10-12-36(13-11-28)26(38)20-8-9-29(31,32)15-21(20)18-4-2-1-3-5-18/h1-7,14,17,20-21,40H,8-13,15-16,33-34H2/t20-,21+/m1/s1
• InChIKey: SWIFQMQCMRDRHN-RTWAWAEBSA-N
• XLogP: 3.91
• TPSA: 136.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-amino-6-(3-amino-4-fluorophenoxy)-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one (CID 156633908) is 5-amino-6-(3-amino-4-fluorophenoxy)-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one.

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

The canonical SMILES for 5-amino-6-(3-amino-4-fluorophenoxy)-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one is Nc1cc(Oc2ncn(CC3(O)CCN(C(=O)[C@@H]4CCC(F)(F)C[C@H]4c4ccccc4)CC3)c(=O)c2N)ccc1F.

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

The InChIKey is SWIFQMQCMRDRHN-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H32F3N5O4/c30-22-7-6-19(14-23(22)33)41-25-24(34)27(39)37(17-35-25)16-28(40)10-12-36(13-11-28)26(38)20-8-9-29(31,32)15-21(20)18-4-2-1-3-5-18/h1-7,14,17,20-21,40H,8-13,15-16,33-34H2/t20-,21+/m1/s1.

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

5-amino-6-(3-amino-4-fluorophenoxy)-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 571.60 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-(3-amino-4-fluorophenoxy)-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 156633908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).