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

C27H25F3N6O2 — CID 129139724

IUPAC9-[[4-[1-(2-hydroxyethyl)-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)cn4CCO)cc3)c2n1
InChIInChI=1S/C27H25F3N6O2/c1-16(2)19-5-3-4-6-20(19)23-31-13-21-25(34-23)36(26(38)32-21)14-17-7-9-18(10-8-17)24-33-22(27(28,29)30)15-35(24)11-12-37/h3-10,13,15-16,37H,11-12,14H2,1-2H3,(H,32,38)
InChIKeyBAOBBXHDYPWBLF-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.83
Rot. Bonds7

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

9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139724) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139724
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Name9-[[4-[1-(2-hydroxyethyl)-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)cn4CCO)cc3)c2n1
InChIInChI=1S/C27H25F3N6O2/c1-16(2)19-5-3-4-6-20(19)23-31-13-21-25(34-23)36(26(38)32-21)14-17-7-9-18(10-8-17)24-33-22(27(28,29)30)15-35(24)11-12-37/h3-10,13,15-16,37H,11-12,14H2,1-2H3,(H,32,38)
InChIKeyBAOBBXHDYPWBLF-UHFFFAOYSA-N
XLogP4.83
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139724) is 9-[[4-[1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[1-(2-hydroxyethyl)-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)cn4CCO)cc3)c2n1.
What is the InChIKey of 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is BAOBBXHDYPWBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-16(2)19-5-3-4-6-20(19)23-31-13-21-25(34-23)36(26(38)32-21)14-17-7-9-18(10-8-17)24-33-22(27(28,29)30)15-35(24)11-12-37/h3-10,13,15-16,37H,11-12,14H2,1-2H3,(H,32,38).
What are the key properties of 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 522.53 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).