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

C22H21F3N6O — CID 58405910

IUPAC(7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C1CC(F)(F)C1
InChIInChI=1S/C22H21F3N6O/c1-3-16-20(32)29(2)17-12-27-21(28-19(17)31(16)15-10-22(24,25)11-15)30-9-8-26-18(30)13-4-6-14(23)7-5-13/h4-9,12,15-16H,3,10-11H2,1-2H3/t16-/m1/s1
InChIKeyWKIWJYRJQNQEGF-MRXNPFEDSA-N
MW442.45 g/mol
LogP3.83
Rot. Bonds4

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

(7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one (PubChem CID 58405910) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is (7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one
PubChem CID58405910
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name(7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C1CC(F)(F)C1
InChIInChI=1S/C22H21F3N6O/c1-3-16-20(32)29(2)17-12-27-21(28-19(17)31(16)15-10-22(24,25)11-15)30-9-8-26-18(30)13-4-6-14(23)7-5-13/h4-9,12,15-16H,3,10-11H2,1-2H3/t16-/m1/s1
InChIKeyWKIWJYRJQNQEGF-MRXNPFEDSA-N
XLogP3.83
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one?
The IUPAC name of (7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one (CID 58405910) is (7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for (7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one?
The canonical SMILES for (7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C1CC(F)(F)C1.
What is the InChIKey of (7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one?
The InChIKey is WKIWJYRJQNQEGF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-3-16-20(32)29(2)17-12-27-21(28-19(17)31(16)15-10-22(24,25)11-15)30-9-8-26-18(30)13-4-6-14(23)7-5-13/h4-9,12,15-16H,3,10-11H2,1-2H3/t16-/m1/s1.
What are the key properties of (7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one?
(7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one has a molecular weight of 442.45 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-(3,3-difluorocyclobutyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 58405910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).