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

C28H25F3N6O2 — CID 129140104

IUPAC9-[[4-[1-(oxetan-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)cn4C4COC4)cc3)c2n1
InChIInChI=1S/C28H25F3N6O2/c1-16(2)20-5-3-4-6-21(20)24-32-11-22-26(35-24)37(27(38)33-22)12-17-7-9-18(10-8-17)25-34-23(28(29,30)31)13-36(25)19-14-39-15-19/h3-11,13,16,19H,12,14-15H2,1-2H3,(H,33,38)
InChIKeyVWLOFCVWAJTCTN-UHFFFAOYSA-N
MW534.54 g/mol
LogP5.41
Rot. Bonds6

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

9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129140104) has the molecular formula C28H25F3N6O2 and a molecular weight of 534.54 g/mol. Its IUPAC name is 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129140104
Molecular FormulaC28H25F3N6O2
Molecular Weight534.54 g/mol
Exact Mass534.20
IUPAC Name9-[[4-[1-(oxetan-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)cn4C4COC4)cc3)c2n1
InChIInChI=1S/C28H25F3N6O2/c1-16(2)20-5-3-4-6-21(20)24-32-11-22-26(35-24)37(27(38)33-22)12-17-7-9-18(10-8-17)25-34-23(28(29,30)31)13-36(25)19-14-39-15-19/h3-11,13,16,19H,12,14-15H2,1-2H3,(H,33,38)
InChIKeyVWLOFCVWAJTCTN-UHFFFAOYSA-N
XLogP5.41
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Gsk-3494245
CID 126571915
N-((6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-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 54580838
(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 90454349
CID 153354202
CID 153354202
US10323022, Example 511
CID 71041449
7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]purin-8-one
CID 168286384
3-[2-(Cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-N-(2-methoxyethyl)imidazo[1,2-a]pyridin-8-amine
CID 15954556
1-ethyl-3-[4-[5-methyl-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]urea
CID 72164184
[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl N-[(1S)-1-(4-fluorophenyl)ethyl]carbamate
CID 122445546
N-[4-fluoro-3-[3-(2-methylmorpholin-4-yl)imidazo[1,2-a]pyrimidin-7-yl]phenyl]pyrrolidine-1-carboxamide
CID 126571928
N-[3-[3-(3,3-dimethylmorpholin-4-yl)imidazo[1,2-a]pyrimidin-7-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 126591946
N-[3-[3-(2,2-dimethylmorpholin-4-yl)imidazo[1,2-a]pyrimidin-7-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 126591947

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-(oxetan-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-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129140104) is 9-[[4-[1-(oxetan-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-(oxetan-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-(oxetan-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)cn4C4COC4)cc3)c2n1.
What is the InChIKey of 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is VWLOFCVWAJTCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O2/c1-16(2)20-5-3-4-6-21(20)24-32-11-22-26(35-24)37(27(38)33-22)12-17-7-9-18(10-8-17)25-34-23(28(29,30)31)13-36(25)19-14-39-15-19/h3-11,13,16,19H,12,14-15H2,1-2H3,(H,33,38).
What are the key properties of 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 534.54 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129140104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).