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

C28H24F4N6O2 — CID 129139974

IUPAC2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCC(C)c1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4COC4)cc3)c2n1
InChIInChI=1S/C28H24F4N6O2/c1-15(2)23-19(4-3-5-20(23)29)24-33-10-21-26(36-24)38(27(39)34-21)11-16-6-8-17(9-7-16)25-35-22(28(30,31)32)12-37(25)18-13-40-14-18/h3-10,12,15,18H,11,13-14H2,1-2H3,(H,34,39)
InChIKeyZJOZETCOKXIEOD-UHFFFAOYSA-N
MW552.53 g/mol
LogP5.55
Rot. Bonds6

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

2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139974) has the molecular formula C28H24F4N6O2 and a molecular weight of 552.53 g/mol. Its IUPAC name is 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129139974
Molecular FormulaC28H24F4N6O2
Molecular Weight552.53 g/mol
Exact Mass552.19
IUPAC Name2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCC(C)c1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4COC4)cc3)c2n1
InChIInChI=1S/C28H24F4N6O2/c1-15(2)23-19(4-3-5-20(23)29)24-33-10-21-26(36-24)38(27(39)34-21)11-16-6-8-17(9-7-16)25-35-22(28(30,31)32)12-37(25)18-13-40-14-18/h3-10,12,15,18H,11,13-14H2,1-2H3,(H,34,39)
InChIKeyZJOZETCOKXIEOD-UHFFFAOYSA-N
XLogP5.55
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139974) is 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CC(C)c1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C4COC4)cc3)c2n1.
What is the InChIKey of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is ZJOZETCOKXIEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O2/c1-15(2)23-19(4-3-5-20(23)29)24-33-10-21-26(36-24)38(27(39)34-21)11-16-6-8-17(9-7-16)25-35-22(28(30,31)32)12-37(25)18-13-40-14-18/h3-10,12,15,18H,11,13-14H2,1-2H3,(H,34,39).
What are the key properties of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 552.53 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).