5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid

C24H22F2N6O3 — CID 58192385

IUPAC5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid
SMILESCCN1C(=O)c2nc(-c3ccc(C(=O)O)nc3)n(Cc3ccc(F)cc3F)c2N2CC(C)(C)N=C12
InChIInChI=1S/C24H22F2N6O3/c1-4-30-21(33)18-20(32-12-24(2,3)29-23(30)32)31(11-14-5-7-15(25)9-16(14)26)19(28-18)13-6-8-17(22(34)35)27-10-13/h5-10H,4,11-12H2,1-3H3,(H,34,35)
InChIKeyAKYFYXVPKXSURS-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.40
Rot. Bonds5

About 5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid

5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid (PubChem CID 58192385) has the molecular formula C24H22F2N6O3 and a molecular weight of 480.48 g/mol. Its IUPAC name is 5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid
PubChem CID58192385
Molecular FormulaC24H22F2N6O3
Molecular Weight480.48 g/mol
Exact Mass480.17
IUPAC Name5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid
SMILESCCN1C(=O)c2nc(-c3ccc(C(=O)O)nc3)n(Cc3ccc(F)cc3F)c2N2CC(C)(C)N=C12
InChIInChI=1S/C24H22F2N6O3/c1-4-30-21(33)18-20(32-12-24(2,3)29-23(30)32)31(11-14-5-7-15(25)9-16(14)26)19(28-18)13-6-8-17(22(34)35)27-10-13/h5-10H,4,11-12H2,1-3H3,(H,34,35)
InChIKeyAKYFYXVPKXSURS-UHFFFAOYSA-N
XLogP3.40
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid (CID 58192385) is 5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid is CCN1C(=O)c2nc(-c3ccc(C(=O)O)nc3)n(Cc3ccc(F)cc3F)c2N2CC(C)(C)N=C12.
What is the InChIKey of 5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid?
The InChIKey is AKYFYXVPKXSURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3/c1-4-30-21(33)18-20(32-12-24(2,3)29-23(30)32)31(11-14-5-7-15(25)9-16(14)26)19(28-18)13-6-8-17(22(34)35)27-10-13/h5-10H,4,11-12H2,1-3H3,(H,34,35).
What are the key properties of 5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid?
5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 480.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58192385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).