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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Related Compounds

9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 146273897
Imidazopyridine 12b
CID 5329348
N-{4-[8-Amino-3-(Propan-2-Yl)imidazo[1,5-A]pyrazin-1-Yl]naphthalen-1-Yl}-N'-[3-(Trifluoromethyl)phenyl]urea
CID 60196244
N-((6S,9R)-6-(2,3-difluorophenyl)-3-isopropyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11606400
(S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-5-yl)imidazolidin-2-one
CID 18342784
1-(azetidin-1-yl)-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethanone
CID 44431993
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
N-((6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 54580803
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-phenylethyl]-7H-purin-8-one
CID 54754557
N-[[2-(4-fluorophenyl)-3-[2-[(1S)-1-phenylethyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]acetamide
CID 44419856
N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrimidin-4-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
CID 50992643
4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(1R)-1-phenylethyl]piperidine-1-carboxamide
CID 10547608

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).