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

C25H21F3N6O2 — CID 129139488

IUPAC2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCC(O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C25H21F3N6O2/c1-14(35)17-5-3-4-6-18(17)21-29-11-19-23(32-21)34(24(36)30-19)12-15-7-9-16(10-8-15)22-31-20(13-33(22)2)25(26,27)28/h3-11,13-14,35H,12H2,1-2H3,(H,30,36)
InChIKeyIJKWFAIKYSGJOF-UHFFFAOYSA-N
MW494.48 g/mol
LogP4.31
Rot. Bonds5

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

2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139488) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129139488
Molecular FormulaC25H21F3N6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC Name2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCC(O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C25H21F3N6O2/c1-14(35)17-5-3-4-6-18(17)21-29-11-19-23(32-21)34(24(36)30-19)12-15-7-9-16(10-8-15)22-31-20(13-33(22)2)25(26,27)28/h3-11,13-14,35H,12H2,1-2H3,(H,30,36)
InChIKeyIJKWFAIKYSGJOF-UHFFFAOYSA-N
XLogP4.31
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139488) is 2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CC(O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is IJKWFAIKYSGJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c1-14(35)17-5-3-4-6-18(17)21-29-11-19-23(32-21)34(24(36)30-19)12-15-7-9-16(10-8-15)22-31-20(13-33(22)2)25(26,27)28/h3-11,13-14,35H,12H2,1-2H3,(H,30,36).
What are the key properties of 2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 494.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).