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

C31H33F3N6O2 — CID 129157873

IUPAC9-[[4-[1-(2-butoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCCCCOCCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C31H33F3N6O2/c1-4-5-15-42-16-14-39-19-26(31(32,33)34)37-28(39)22-12-10-21(11-13-22)18-40-29-25(36-30(40)41)17-35-27(38-29)24-9-7-6-8-23(24)20(2)3/h6-13,17,19-20H,4-5,14-16,18H2,1-3H3,(H,36,41)
InChIKeyJUMLLRYXFSVFIB-UHFFFAOYSA-N
MW578.64 g/mol
LogP6.66
Rot. Bonds11

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

9-[[4-[1-(2-butoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129157873) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 9-[[4-[1-(2-butoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-(2-butoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129157873
Molecular FormulaC31H33F3N6O2
Molecular Weight578.64 g/mol
Exact Mass578.26
IUPAC Name9-[[4-[1-(2-butoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCCCCOCCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C31H33F3N6O2/c1-4-5-15-42-16-14-39-19-26(31(32,33)34)37-28(39)22-12-10-21(11-13-22)18-40-29-25(36-30(40)41)17-35-27(38-29)24-9-7-6-8-23(24)20(2)3/h6-13,17,19-20H,4-5,14-16,18H2,1-3H3,(H,36,41)
InChIKeyJUMLLRYXFSVFIB-UHFFFAOYSA-N
XLogP6.66
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-(2-butoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-[1-(2-butoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129157873) is 9-[[4-[1-(2-butoxyethyl)-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-butoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[1-(2-butoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CCCCOCCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.
What is the InChIKey of 9-[[4-[1-(2-butoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is JUMLLRYXFSVFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-4-5-15-42-16-14-39-19-26(31(32,33)34)37-28(39)22-12-10-21(11-13-22)18-40-29-25(36-30(40)41)17-35-27(38-29)24-9-7-6-8-23(24)20(2)3/h6-13,17,19-20H,4-5,14-16,18H2,1-3H3,(H,36,41).
What are the key properties of 9-[[4-[1-(2-butoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-[1-(2-butoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 578.64 g/mol, XLogP of 6.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-(2-butoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129157873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).