5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one

C30H26F3N5O — CID 58192419

IUPAC5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3cc(F)c(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIInChI=1S/C30H26F3N5O/c1-4-36-28(39)25-27(38-17-30(2,3)35-29(36)38)37(16-18-14-22(31)24(33)23(32)15-18)26(34-25)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-15H,4,16-17H2,1-3H3
InChIKeyYJEJBSRCWYLETQ-UHFFFAOYSA-N
MW529.57 g/mol
LogP6.11
Rot. Bonds5

About 5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one

5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one (PubChem CID 58192419) has the molecular formula C30H26F3N5O and a molecular weight of 529.57 g/mol. Its IUPAC name is 5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one
PubChem CID58192419
Molecular FormulaC30H26F3N5O
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Name5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3cc(F)c(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIInChI=1S/C30H26F3N5O/c1-4-36-28(39)25-27(38-17-30(2,3)35-29(36)38)37(16-18-14-22(31)24(33)23(32)15-18)26(34-25)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-15H,4,16-17H2,1-3H3
InChIKeyYJEJBSRCWYLETQ-UHFFFAOYSA-N
XLogP6.11
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one?
The IUPAC name of 5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one (CID 58192419) is 5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one.
What is the SMILES notation for 5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one?
The canonical SMILES for 5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3cc(F)c(F)c(F)c3)c2N2CC(C)(C)N=C12.
What is the InChIKey of 5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one?
The InChIKey is YJEJBSRCWYLETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O/c1-4-36-28(39)25-27(38-17-30(2,3)35-29(36)38)37(16-18-14-22(31)24(33)23(32)15-18)26(34-25)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-15H,4,16-17H2,1-3H3.
What are the key properties of 5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one?
5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one has a molecular weight of 529.57 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-1-[(3,4,5-trifluorophenyl)methyl]-8H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 58192419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).