(4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine

C23H23FN8 — CID 56958989

IUPAC(4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-n3ccnc3-c3ccccc3F)nc2N1C1CCC1
InChIInChI=1S/C23H23FN8/c1-3-18-22-29-28-14(2)31(22)19-13-26-23(27-21(19)32(18)15-7-6-8-15)30-12-11-25-20(30)16-9-4-5-10-17(16)24/h4-5,9-13,15,18H,3,6-8H2,1-2H3/t18-/m1/s1
InChIKeyKUWAQHNQTWJWKN-GOSISDBHSA-N
MW430.49 g/mol
LogP4.18
Rot. Bonds4

About (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine

(4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 56958989) has the molecular formula C23H23FN8 and a molecular weight of 430.49 g/mol. Its IUPAC name is (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID56958989
Molecular FormulaC23H23FN8
Molecular Weight430.49 g/mol
Exact Mass430.20
IUPAC Name(4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-n3ccnc3-c3ccccc3F)nc2N1C1CCC1
InChIInChI=1S/C23H23FN8/c1-3-18-22-29-28-14(2)31(22)19-13-26-23(27-21(19)32(18)15-7-6-8-15)30-12-11-25-20(30)16-9-4-5-10-17(16)24/h4-5,9-13,15,18H,3,6-8H2,1-2H3/t18-/m1/s1
InChIKeyKUWAQHNQTWJWKN-GOSISDBHSA-N
XLogP4.18
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 56958989) is (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nnc(C)n2-c2cnc(-n3ccnc3-c3ccccc3F)nc2N1C1CCC1.
What is the InChIKey of (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is KUWAQHNQTWJWKN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23FN8/c1-3-18-22-29-28-14(2)31(22)19-13-26-23(27-21(19)32(18)15-7-6-8-15)30-12-11-25-20(30)16-9-4-5-10-17(16)24/h4-5,9-13,15,18H,3,6-8H2,1-2H3/t18-/m1/s1.
What are the key properties of (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 430.49 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 56958989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).