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

C23H23F3N8 — CID 162601949

IUPAC(7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine
SMILES[H]/N=C1/[C@@H](CC)N(C2CC(F)(F)C2)c2nc(-n3ccnc3-c3cccc(F)c3)ncc2N1/C(C)=N/[H]
InChIInChI=1S/C23H23F3N8/c1-3-17-19(28)33(13(2)27)18-12-30-22(31-21(18)34(17)16-10-23(25,26)11-16)32-8-7-29-20(32)14-5-4-6-15(24)9-14/h4-9,12,16-17,27-28H,3,10-11H2,1-2H3/b27-13+,28-19-/t17-/m1/s1
InChIKeyKASMJHPQHKXCAK-MMLALEMRSA-N
MW468.49 g/mol
LogP4.65
Rot. Bonds4

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

(7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine (PubChem CID 162601949) has the molecular formula C23H23F3N8 and a molecular weight of 468.49 g/mol. Its IUPAC name is (7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine.

Molecular Properties

Compound Name(7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine
PubChem CID162601949
Molecular FormulaC23H23F3N8
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Name(7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine
SMILES[H]/N=C1/[C@@H](CC)N(C2CC(F)(F)C2)c2nc(-n3ccnc3-c3cccc(F)c3)ncc2N1/C(C)=N/[H]
InChIInChI=1S/C23H23F3N8/c1-3-17-19(28)33(13(2)27)18-12-30-22(31-21(18)34(17)16-10-23(25,26)11-16)32-8-7-29-20(32)14-5-4-6-15(24)9-14/h4-9,12,16-17,27-28H,3,10-11H2,1-2H3/b27-13+,28-19-/t17-/m1/s1
InChIKeyKASMJHPQHKXCAK-MMLALEMRSA-N
XLogP4.65
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979300
5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979303
8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one
CID 71602777
(7R)-7-ethyl-5-methyl-8-(oxetan-3-yl)-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
CID 58405849
(7R)-7-ethyl-15-[2-(3-fluorophenyl)imidazol-1-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
CID 67499566
(4R)-5-cyclopentyl-4-ethyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499387
(4R)-5-cyclopentyl-4-ethyl-1-methyl-7-(2-pyridin-3-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499836
(4R)-5-cyclobutyl-4-ethyl-7-[2-[3-fluoro-5-(trifluoromethyl)phenyl]imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499208
5-cyclobutyl-4-ethyl-7-[2-[3-fluoro-5-(trifluoromethyl)phenyl]imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499213
(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
(4R)-7-[2-(3-fluorophenyl)imidazol-1-yl]-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87423224

Frequently Asked Questions

What is the IUPAC name of (7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine?
The IUPAC name of (7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine (CID 162601949) is (7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine.
What is the SMILES notation for (7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine?
The canonical SMILES for (7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine is [H]/N=C1/[C@@H](CC)N(C2CC(F)(F)C2)c2nc(-n3ccnc3-c3cccc(F)c3)ncc2N1/C(C)=N/[H].
What is the InChIKey of (7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine?
The InChIKey is KASMJHPQHKXCAK-MMLALEMRSA-N. The full InChI is InChI=1S/C23H23F3N8/c1-3-17-19(28)33(13(2)27)18-12-30-22(31-21(18)34(17)16-10-23(25,26)11-16)32-8-7-29-20(32)14-5-4-6-15(24)9-14/h4-9,12,16-17,27-28H,3,10-11H2,1-2H3/b27-13+,28-19-/t17-/m1/s1.
What are the key properties of (7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine?
(7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine has a molecular weight of 468.49 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine is sourced from PubChem (CID 162601949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).