5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one

C26H28F2N6O2 — CID 58192364

IUPAC5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(F)nc3)n(Cc3ccc(F)cc3OC(C)C)c2N2CC(C)(C)N=C12
InChIInChI=1S/C26H28F2N6O2/c1-6-32-24(35)21-23(34-14-26(4,5)31-25(32)34)33(22(30-21)16-8-10-20(28)29-12-16)13-17-7-9-18(27)11-19(17)36-15(2)3/h7-12,15H,6,13-14H2,1-5H3
InChIKeyOBPLNSDZSVDXNP-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.49
Rot. Bonds6

About 5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one

5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one (PubChem CID 58192364) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
PubChem CID58192364
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(F)nc3)n(Cc3ccc(F)cc3OC(C)C)c2N2CC(C)(C)N=C12
InChIInChI=1S/C26H28F2N6O2/c1-6-32-24(35)21-23(34-14-26(4,5)31-25(32)34)33(22(30-21)16-8-10-20(28)29-12-16)13-17-7-9-18(27)11-19(17)36-15(2)3/h7-12,15H,6,13-14H2,1-5H3
InChIKeyOBPLNSDZSVDXNP-UHFFFAOYSA-N
XLogP4.49
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one?
The IUPAC name of 5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one (CID 58192364) is 5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one.
What is the SMILES notation for 5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one?
The canonical SMILES for 5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(F)nc3)n(Cc3ccc(F)cc3OC(C)C)c2N2CC(C)(C)N=C12.
What is the InChIKey of 5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one?
The InChIKey is OBPLNSDZSVDXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c1-6-32-24(35)21-23(34-14-26(4,5)31-25(32)34)33(22(30-21)16-8-10-20(28)29-12-16)13-17-7-9-18(27)11-19(17)36-15(2)3/h7-12,15H,6,13-14H2,1-5H3.
What are the key properties of 5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one?
5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one has a molecular weight of 494.55 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(4-fluoro-2-propan-2-yloxyphenyl)methyl]-2-(6-fluoro-3-pyridinyl)-7,7-dimethyl-8H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 58192364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).