5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one

C29H33F4N5O2 — CID 142620188

About 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one

5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 142620188) has the molecular formula C29H33F4N5O2 and a molecular weight of 559.61 g/mol. Its IUPAC name is 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
• PubChem CID: 142620188
• Molecular Formula: C29H33F4N5O2
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.26
• IUPAC Name: 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
• SMILES: Cc1cccc(F)c1N1CCC(N2Cc3cn(CC(C)CO)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
• InChI: InChI=1S/C29H33F4N5O2/c1-19(18-39)14-36-15-22-17-37(23-10-12-35(13-11-23)26-20(2)6-5-9-25(26)30)28(40)38(27(22)34-36)16-21-7-3-4-8-24(21)29(31,32)33/h3-9,15,19,23,39H,10-14,16-18H2,1-2H3
• InChIKey: WAUOOBCVTYIBBP-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 64.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?

The IUPAC name of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (CID 142620188) is 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.

What is the SMILES notation for 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?

The canonical SMILES for 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is Cc1cccc(F)c1N1CCC(N2Cc3cn(CC(C)CO)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1.

What is the InChIKey of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?

The InChIKey is WAUOOBCVTYIBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N5O2/c1-19(18-39)14-36-15-22-17-37(23-10-12-35(13-11-23)26-20(2)6-5-9-25(26)30)28(40)38(27(22)34-36)16-21-7-3-4-8-24(21)29(31,32)33/h3-9,15,19,23,39H,10-14,16-18H2,1-2H3.

What are the key properties of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?

5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 559.61 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 142620188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).