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

C25H27ClFN5O — CID 142620322

IUPAC7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3cn(C)nc3N(Cc3ccccc3Cl)C2=O)CC1
InChIInChI=1S/C25H27ClFN5O/c1-17-6-5-9-22(27)23(17)30-12-10-20(11-13-30)31-16-19-14-29(2)28-24(19)32(25(31)33)15-18-7-3-4-8-21(18)26/h3-9,14,20H,10-13,15-16H2,1-2H3
InChIKeyWEHIIDYWCAKPSW-UHFFFAOYSA-N
MW467.98 g/mol
LogP5.13
Rot. Bonds4

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

7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 142620322) has the molecular formula C25H27ClFN5O and a molecular weight of 467.98 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one
PubChem CID142620322
Molecular FormulaC25H27ClFN5O
Molecular Weight467.98 g/mol
Exact Mass467.19
IUPAC Name7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3cn(C)nc3N(Cc3ccccc3Cl)C2=O)CC1
InChIInChI=1S/C25H27ClFN5O/c1-17-6-5-9-22(27)23(17)30-12-10-20(11-13-30)31-16-19-14-29(2)28-24(19)32(25(31)33)15-18-7-3-4-8-21(18)26/h3-9,14,20H,10-13,15-16H2,1-2H3
InChIKeyWEHIIDYWCAKPSW-UHFFFAOYSA-N
XLogP5.13
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620285
2-[2-[cyclopropyl(methyl)amino]ethyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620217
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(2-fluoropropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 155284099
2-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]propanenitrile
CID 142620135
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 150714723
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-N,N-dimethyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidine-2-carboxamide
CID 142620318
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
2-(1-aminopropan-2-yl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 166058204
2-[(1-fluorocyclopropyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620021
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 150714722
6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
CID 142620140
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

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one (CID 142620322) is 7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one is Cc1cccc(F)c1N1CCC(N2Cc3cn(C)nc3N(Cc3ccccc3Cl)C2=O)CC1.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is WEHIIDYWCAKPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O/c1-17-6-5-9-22(27)23(17)30-12-10-20(11-13-30)31-16-19-14-29(2)28-24(19)32(25(31)33)15-18-7-3-4-8-21(18)26/h3-9,14,20H,10-13,15-16H2,1-2H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one?
7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 467.98 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 142620322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).