8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one

C23H23F3N6O — CID 71602777

IUPAC8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C1CCC(F)(F)C1
InChIInChI=1S/C23H23F3N6O/c1-3-17-21(33)30(2)18-13-28-22(29-20(18)32(17)16-8-9-23(25,26)12-16)31-11-10-27-19(31)14-4-6-15(24)7-5-14/h4-7,10-11,13,16-17H,3,8-9,12H2,1-2H3
InChIKeyRHIJMDNVEPLDED-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.22
Rot. Bonds4

About 8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one

8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one (PubChem CID 71602777) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is 8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one
PubChem CID71602777
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C1CCC(F)(F)C1
InChIInChI=1S/C23H23F3N6O/c1-3-17-21(33)30(2)18-13-28-22(29-20(18)32(17)16-8-9-23(25,26)12-16)31-11-10-27-19(31)14-4-6-15(24)7-5-14/h4-7,10-11,13,16-17H,3,8-9,12H2,1-2H3
InChIKeyRHIJMDNVEPLDED-UHFFFAOYSA-N
XLogP4.22
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-7H-pteridin-6-one
CID 58405723
8-cyclobutyl-7-ethyl-5-methyl-2-(2-pyridin-4-ylimidazol-1-yl)-7H-pteridin-6-one
CID 67372003
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(4-methylphenyl)-7H-pteridin-6-one
CID 163636551
7-ethyl-5-methyl-8-(oxan-4-yl)-2-(2-pyridin-4-ylimidazol-1-yl)-7H-pteridin-6-one
CID 67261650
(7R)-7-ethyl-5-methyl-8-(oxetan-3-yl)-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
CID 58405849
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-phenyl-7H-pteridin-6-one
CID 58405510
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one
CID 53261787
8-cyclobutyl-2-[2-(3,5-dichlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-7H-pteridin-6-one
CID 67369748
(7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one
CID 58405382
8-cyclopropyl-7-ethyl-5-methyl-2-(2-pyrazin-2-ylimidazol-1-yl)-7H-pteridin-6-one
CID 67261320
8-(1-cyclopropylethyl)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
CID 76777977
(7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-imidazol-1-yl-5-methyl-7H-pteridin-6-one
CID 58405406

Frequently Asked Questions

What is the IUPAC name of 8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one?
The IUPAC name of 8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one (CID 71602777) is 8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for 8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one?
The canonical SMILES for 8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one is CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C1CCC(F)(F)C1.
What is the InChIKey of 8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one?
The InChIKey is RHIJMDNVEPLDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-3-17-21(33)30(2)18-13-28-22(29-20(18)32(17)16-8-9-23(25,26)12-16)31-11-10-27-19(31)14-4-6-15(24)7-5-14/h4-7,10-11,13,16-17H,3,8-9,12H2,1-2H3.
What are the key properties of 8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one?
8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one has a molecular weight of 456.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 71602777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).