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

C27H29F4N5O — CID 142620032

IUPAC5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-7-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3cn(C)nc3N([C@H](C)c3ccccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C27H29F4N5O/c1-17-7-6-10-23(28)24(17)34-13-11-20(12-14-34)35-16-19-15-33(3)32-25(19)36(26(35)37)18(2)21-8-4-5-9-22(21)27(29,30)31/h4-10,15,18,20H,11-14,16H2,1-3H3/t18-/m1/s1
InChIKeyULDMMOYSAKISIB-GOSISDBHSA-N
MW515.56 g/mol
LogP6.06
Rot. Bonds4

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

5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-7-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 142620032) has the molecular formula C27H29F4N5O and a molecular weight of 515.56 g/mol. Its IUPAC name is 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-7-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-7-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
PubChem CID142620032
Molecular FormulaC27H29F4N5O
Molecular Weight515.56 g/mol
Exact Mass515.23
IUPAC Name5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-7-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3cn(C)nc3N([C@H](C)c3ccccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C27H29F4N5O/c1-17-7-6-10-23(28)24(17)34-13-11-20(12-14-34)35-16-19-15-33(3)32-25(19)36(26(35)37)18(2)21-8-4-5-9-22(21)27(29,30)31/h4-10,15,18,20H,11-14,16H2,1-3H3/t18-/m1/s1
InChIKeyULDMMOYSAKISIB-GOSISDBHSA-N
XLogP6.06
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-7-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-7-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (CID 142620032) is 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-7-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-7-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-7-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is Cc1cccc(F)c1N1CCC(N2Cc3cn(C)nc3N([C@H](C)c3ccccc3C(F)(F)F)C2=O)CC1.
What is the InChIKey of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-7-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is ULDMMOYSAKISIB-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29F4N5O/c1-17-7-6-10-23(28)24(17)34-13-11-20(12-14-34)35-16-19-15-33(3)32-25(19)36(26(35)37)18(2)21-8-4-5-9-22(21)27(29,30)31/h4-10,15,18,20H,11-14,16H2,1-3H3/t18-/m1/s1.
What are the key properties of 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-7-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-7-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 515.56 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-7-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 142620032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).