9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C28H26F3N7O — CID 129139466

IUPAC9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CNC4)cc3)c2n1
InChIInChI=1S/C28H26F3N7O/c1-16(2)20-5-3-4-6-21(20)24-33-13-22-26(36-24)38(27(39)34-22)14-17-7-9-18(10-8-17)25-35-23(28(29,30)31)15-37(25)19-11-32-12-19/h3-10,13,15-16,19,32H,11-12,14H2,1-2H3,(H,34,39)
InChIKeyIQTNDEATHQVXPM-UHFFFAOYSA-N
MW533.56 g/mol
LogP4.98
Rot. Bonds6

About 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139466) has the molecular formula C28H26F3N7O and a molecular weight of 533.56 g/mol. Its IUPAC name is 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139466
Molecular FormulaC28H26F3N7O
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Name9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CNC4)cc3)c2n1
InChIInChI=1S/C28H26F3N7O/c1-16(2)20-5-3-4-6-21(20)24-33-13-22-26(36-24)38(27(39)34-22)14-17-7-9-18(10-8-17)25-35-23(28(29,30)31)15-37(25)19-11-32-12-19/h3-10,13,15-16,19,32H,11-12,14H2,1-2H3,(H,34,39)
InChIKeyIQTNDEATHQVXPM-UHFFFAOYSA-N
XLogP4.98
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139466) is 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CNC4)cc3)c2n1.
What is the InChIKey of 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is IQTNDEATHQVXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O/c1-16(2)20-5-3-4-6-21(20)24-33-13-22-26(36-24)38(27(39)34-22)14-17-7-9-18(10-8-17)25-35-23(28(29,30)31)15-37(25)19-11-32-12-19/h3-10,13,15-16,19,32H,11-12,14H2,1-2H3,(H,34,39).
What are the key properties of 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 533.56 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).