1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile

C25H27F3N8O — CID 166058308

IUPAC1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(N2CCC(N3Cc4cn(C)nc4N(Cc4ccccc4C(F)(F)F)C3=O)CC2)c1C#N
InChIInChI=1S/C25H27F3N8O/c1-16-20(12-29)23(33(3)30-16)34-10-8-19(9-11-34)35-15-18-13-32(2)31-22(18)36(24(35)37)14-17-6-4-5-7-21(17)25(26,27)28/h4-7,13,19H,8-11,14-15H2,1-3H3
InChIKeyZWSDPLOFEVVNGM-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.96
Rot. Bonds4

About 1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile

1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile (PubChem CID 166058308) has the molecular formula C25H27F3N8O and a molecular weight of 512.54 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile
PubChem CID166058308
Molecular FormulaC25H27F3N8O
Molecular Weight512.54 g/mol
Exact Mass512.23
IUPAC Name1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(N2CCC(N3Cc4cn(C)nc4N(Cc4ccccc4C(F)(F)F)C3=O)CC2)c1C#N
InChIInChI=1S/C25H27F3N8O/c1-16-20(12-29)23(33(3)30-16)34-10-8-19(9-11-34)35-15-18-13-32(2)31-22(18)36(24(35)37)14-17-6-4-5-7-21(17)25(26,27)28/h4-7,13,19H,8-11,14-15H2,1-3H3
InChIKeyZWSDPLOFEVVNGM-UHFFFAOYSA-N
XLogP3.96
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile with MolForge

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Related Compounds

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
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
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
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
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
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
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-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-(3-hydroxy-2-methylpropyl)-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620188
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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile (CID 166058308) is 1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile is Cc1nn(C)c(N2CCC(N3Cc4cn(C)nc4N(Cc4ccccc4C(F)(F)F)C3=O)CC2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile?
The InChIKey is ZWSDPLOFEVVNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O/c1-16-20(12-29)23(33(3)30-16)34-10-8-19(9-11-34)35-15-18-13-32(2)31-22(18)36(24(35)37)14-17-6-4-5-7-21(17)25(26,27)28/h4-7,13,19H,8-11,14-15H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile?
1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile has a molecular weight of 512.54 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-[2-methyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-5-yl]piperidin-1-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 166058308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).