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

C31H36F4N6O2 — CID 142620237

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

5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(2-morpholin-4-ylethyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 142620237) has the molecular formula C31H36F4N6O2 and a molecular weight of 600.66 g/mol. Its IUPAC name is 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
• PubChem CID: 142620237
• Molecular Formula: C31H36F4N6O2
• Molecular Weight: 600.66 g/mol
• Exact Mass: 600.28
• IUPAC Name: 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(2-morpholin-4-ylethyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
• SMILES: Cc1cccc(F)c1N1CCC(N2Cc3cn(CCN4CCOCC4)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
• InChI: InChI=1S/C31H36F4N6O2/c1-22-5-4-8-27(32)28(22)38-11-9-25(10-12-38)40-21-24-19-39(14-13-37-15-17-43-18-16-37)36-29(24)41(30(40)42)20-23-6-2-3-7-26(23)31(33,34)35/h2-8,19,25H,9-18,20-21H2,1H3
• InChIKey: UMNHCIIUIDVXAO-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 57.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.66
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (CID 142620237) is 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is Cc1cccc(F)c1N1CCC(N2Cc3cn(CCN4CCOCC4)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1.

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

The InChIKey is UMNHCIIUIDVXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4N6O2/c1-22-5-4-8-27(32)28(22)38-11-9-25(10-12-38)40-21-24-19-39(14-13-37-15-17-43-18-16-37)36-29(24)41(30(40)42)20-23-6-2-3-7-26(23)31(33,34)35/h2-8,19,25H,9-18,20-21H2,1H3.

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

5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(2-morpholin-4-ylethyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 600.66 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(2-morpholin-4-ylethyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 142620237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).