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

C27H29F4N5O — CID 142620042

IUPAC5-[(4R)-1-(2-fluoro-6-methylphenyl)azepan-4-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCc1cccc(F)c1N1CCC[C@@H](N2Cc3cn(C)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C27H29F4N5O/c1-18-7-5-11-23(28)24(18)34-13-6-9-21(12-14-34)35-17-20-15-33(2)32-25(20)36(26(35)37)16-19-8-3-4-10-22(19)27(29,30)31/h3-5,7-8,10-11,15,21H,6,9,12-14,16-17H2,1-2H3/t21-/m1/s1
InChIKeyYICCGBVSKLLZSR-OAQYLSRUSA-N
MW515.56 g/mol
LogP5.89
Rot. Bonds4

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

5-[(4R)-1-(2-fluoro-6-methylphenyl)azepan-4-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 142620042) has the molecular formula C27H29F4N5O and a molecular weight of 515.56 g/mol. Its IUPAC name is 5-[(4R)-1-(2-fluoro-6-methylphenyl)azepan-4-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4R)-1-(2-fluoro-6-methylphenyl)azepan-4-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
PubChem CID142620042
Molecular FormulaC27H29F4N5O
Molecular Weight515.56 g/mol
Exact Mass515.23
IUPAC Name5-[(4R)-1-(2-fluoro-6-methylphenyl)azepan-4-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCc1cccc(F)c1N1CCC[C@@H](N2Cc3cn(C)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIInChI=1S/C27H29F4N5O/c1-18-7-5-11-23(28)24(18)34-13-6-9-21(12-14-34)35-17-20-15-33(2)32-25(20)36(26(35)37)16-19-8-3-4-10-22(19)27(29,30)31/h3-5,7-8,10-11,15,21H,6,9,12-14,16-17H2,1-2H3/t21-/m1/s1
InChIKeyYICCGBVSKLLZSR-OAQYLSRUSA-N
XLogP5.89
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 ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 42192510
CID 42192510
CID 42194083
CID 42194083
CID 23113311
CID 23113311
CID 86343354
CID 86343354
CID 86343355
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CID 91139185
CID 91139185
CID 142620013
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CID 142620014
CID 142620014

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-1-(2-fluoro-6-methylphenyl)azepan-4-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 5-[(4R)-1-(2-fluoro-6-methylphenyl)azepan-4-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one (CID 142620042) is 5-[(4R)-1-(2-fluoro-6-methylphenyl)azepan-4-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 5-[(4R)-1-(2-fluoro-6-methylphenyl)azepan-4-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 5-[(4R)-1-(2-fluoro-6-methylphenyl)azepan-4-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is Cc1cccc(F)c1N1CCC[C@@H](N2Cc3cn(C)nc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1.
What is the InChIKey of 5-[(4R)-1-(2-fluoro-6-methylphenyl)azepan-4-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is YICCGBVSKLLZSR-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29F4N5O/c1-18-7-5-11-23(28)24(18)34-13-6-9-21(12-14-34)35-17-20-15-33(2)32-25(20)36(26(35)37)16-19-8-3-4-10-22(19)27(29,30)31/h3-5,7-8,10-11,15,21H,6,9,12-14,16-17H2,1-2H3/t21-/m1/s1.
What are the key properties of 5-[(4R)-1-(2-fluoro-6-methylphenyl)azepan-4-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one?
5-[(4R)-1-(2-fluoro-6-methylphenyl)azepan-4-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 515.56 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-1-(2-fluoro-6-methylphenyl)azepan-4-yl]-2-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 142620042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).