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

C29H27F3N6O2 — CID 129139969

IUPAC7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3COC3)cc1)c(=O)n2C
InChIInChI=1S/C29H27F3N6O2/c1-17(2)21-6-4-5-7-22(21)25-33-12-23-27(35-25)38(28(39)36(23)3)13-18-8-10-19(11-9-18)26-34-24(29(30,31)32)14-37(26)20-15-40-16-20/h4-12,14,17,20H,13,15-16H2,1-3H3
InChIKeyFKUZJWQVEOWKFS-UHFFFAOYSA-N
MW548.57 g/mol
LogP5.42
Rot. Bonds6

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

7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129139969) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129139969
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC Name7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3COC3)cc1)c(=O)n2C
InChIInChI=1S/C29H27F3N6O2/c1-17(2)21-6-4-5-7-22(21)25-33-12-23-27(35-25)38(28(39)36(23)3)13-18-8-10-19(11-9-18)26-34-24(29(30,31)32)14-37(26)20-15-40-16-20/h4-12,14,17,20H,13,15-16H2,1-3H3
InChIKeyFKUZJWQVEOWKFS-UHFFFAOYSA-N
XLogP5.42
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-Isopropylphenyl)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7,9-dihydro-8H-purin-8-one
CID 129139687
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 152682805
2-(2-propan-2-ylphenyl)-9-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]-7H-purin-8-one
CID 129139678
(S)-3-(2-((S)-1-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)phenyl)ethylamino)pyrimidin-4-yl)-4-isopropyloxazolidin-2-one
CID 86730278
9-[[4-[1-(azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139466
7-Methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylpyridin-3-yl)purin-8-one
CID 129139472
2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129139488
6-(methylamino)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139499
6-methoxy-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139538
7-Ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylpyridin-3-yl)purin-8-one
CID 129139566
9-[[4-[1-(Azetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 129139675
9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139689

Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (CID 129139969) is 7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3COC3)cc1)c(=O)n2C.
What is the InChIKey of 7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is FKUZJWQVEOWKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-17(2)21-6-4-5-7-22(21)25-33-12-23-27(35-25)38(28(39)36(23)3)13-18-8-10-19(11-9-18)26-34-24(29(30,31)32)14-37(26)20-15-40-16-20/h4-12,14,17,20H,13,15-16H2,1-3H3.
What are the key properties of 7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 548.57 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129139969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).