5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one

C28H31N5O2 — CID 58192467

IUPAC5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(CC3CCCO3)c2N2CC(C)(C)N=C12
InChIInChI=1S/C28H31N5O2/c1-4-31-26(34)23-25(33-18-28(2,3)30-27(31)33)32(17-22-11-8-16-35-22)24(29-23)21-14-12-20(13-15-21)19-9-6-5-7-10-19/h5-7,9-10,12-15,22H,4,8,11,16-18H2,1-3H3
InChIKeyKWQLNOWIBCZXII-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.83
Rot. Bonds5

About 5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one

5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one (PubChem CID 58192467) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one
PubChem CID58192467
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(CC3CCCO3)c2N2CC(C)(C)N=C12
InChIInChI=1S/C28H31N5O2/c1-4-31-26(34)23-25(33-18-28(2,3)30-27(31)33)32(17-22-11-8-16-35-22)24(29-23)21-14-12-20(13-15-21)19-9-6-5-7-10-19/h5-7,9-10,12-15,22H,4,8,11,16-18H2,1-3H3
InChIKeyKWQLNOWIBCZXII-UHFFFAOYSA-N
XLogP4.83
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one with MolForge

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Related Compounds

1-(oxolan-2-ylmethyl)-2,4,5-triphenylimidazole
CID 102110360
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
3-acetyl-1-(oxolan-2-ylmethyl)-6-phenylpyridin-2-one
CID 82520976
2-amino-3-(oxolan-2-ylmethyl)-5,7-diphenylquinazolin-4-one
CID 118053225
3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083551
3-benzyl-8-(4-ethylphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083552
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3898932
2-amino-3-(oxolan-2-ylmethyl)-5,5-diphenylimidazol-4-one
CID 25063272
3-methyl-1-(oxolan-2-ylmethyl)-3-phenylpiperazine-2,5-dione
CID 64881514
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4825783
diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate
CID 70604658
methyl 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3180942

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one?
The IUPAC name of 5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one (CID 58192467) is 5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one.
What is the SMILES notation for 5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one?
The canonical SMILES for 5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(CC3CCCO3)c2N2CC(C)(C)N=C12.
What is the InChIKey of 5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one?
The InChIKey is KWQLNOWIBCZXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-4-31-26(34)23-25(33-18-28(2,3)30-27(31)33)32(17-22-11-8-16-35-22)24(29-23)21-14-12-20(13-15-21)19-9-6-5-7-10-19/h5-7,9-10,12-15,22H,4,8,11,16-18H2,1-3H3.
What are the key properties of 5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one?
5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one has a molecular weight of 469.59 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7,7-dimethyl-1-(oxolan-2-ylmethyl)-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 58192467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).