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

C29H31F4N5O — CID 142620285

IUPAC2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3cn(CC4CC4)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C29H31F4N5O/c1-19-5-4-8-25(30)26(19)35-13-11-23(12-14-35)37-18-22-16-36(15-20-9-10-20)34-27(22)38(28(37)39)17-21-6-2-3-7-24(21)29(31,32)33/h2-8,16,20,23H,9-15,17-18H2,1H3
InChIKeyGHJWKUJUYGZDAM-UHFFFAOYSA-N
MW541.59 g/mol
LogP6.37
Rot. Bonds6

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

2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 142620285) has the molecular formula C29H31F4N5O and a molecular weight of 541.59 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
PubChem CID142620285
Molecular FormulaC29H31F4N5O
Molecular Weight541.59 g/mol
Exact Mass541.25
IUPAC Name2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3cn(CC4CC4)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C29H31F4N5O/c1-19-5-4-8-25(30)26(19)35-13-11-23(12-14-35)37-18-22-16-36(15-20-9-10-20)34-27(22)38(28(37)39)17-21-6-2-3-7-24(21)29(31,32)33/h2-8,16,20,23H,9-15,17-18H2,1H3
InChIKeyGHJWKUJUYGZDAM-UHFFFAOYSA-N
XLogP6.37
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(cyclopropylmethyl)-6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
CID 142620288
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-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
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
methyl 3-[5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-2-yl]-2-methylpropanoate
CID 142620241
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]-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-[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]-N,N-dimethyl-6-oxo-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidine-2-carboxamide
CID 142620318
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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 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) is 2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is Cc1cccc(F)c1N1CCC(N2Cc3cn(CC4CC4)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is GHJWKUJUYGZDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O/c1-19-5-4-8-25(30)26(19)35-13-11-23(12-14-35)37-18-22-16-36(15-20-9-10-20)34-27(22)38(28(37)39)17-21-6-2-3-7-24(21)29(31,32)33/h2-8,16,20,23H,9-15,17-18H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 541.59 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 142620285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).