6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine

C25H23FN6O — CID 76900002

IUPAC6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine
SMILESNc1cnc(-c2ccc(C3CCC3)c(Oc3cc(N)nc(Cc4ccccc4)n3)c2F)cn1
InChIInChI=1S/C25H23FN6O/c26-24-18(19-13-30-21(28)14-29-19)10-9-17(16-7-4-8-16)25(24)33-23-12-20(27)31-22(32-23)11-15-5-2-1-3-6-15/h1-3,5-6,9-10,12-14,16H,4,7-8,11H2,(H2,28,30)(H2,27,31,32)
InChIKeyORDVZCUQTZBOGG-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.89
Rot. Bonds6

About 6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine

6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine (PubChem CID 76900002) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is 6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine
PubChem CID76900002
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine
SMILESNc1cnc(-c2ccc(C3CCC3)c(Oc3cc(N)nc(Cc4ccccc4)n3)c2F)cn1
InChIInChI=1S/C25H23FN6O/c26-24-18(19-13-30-21(28)14-29-19)10-9-17(16-7-4-8-16)25(24)33-23-12-20(27)31-22(32-23)11-15-5-2-1-3-6-15/h1-3,5-6,9-10,12-14,16H,4,7-8,11H2,(H2,28,30)(H2,27,31,32)
InChIKeyORDVZCUQTZBOGG-UHFFFAOYSA-N
XLogP4.89
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine?
The IUPAC name of 6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine (CID 76900002) is 6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine.
What is the SMILES notation for 6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine?
The canonical SMILES for 6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine is Nc1cnc(-c2ccc(C3CCC3)c(Oc3cc(N)nc(Cc4ccccc4)n3)c2F)cn1.
What is the InChIKey of 6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine?
The InChIKey is ORDVZCUQTZBOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O/c26-24-18(19-13-30-21(28)14-29-19)10-9-17(16-7-4-8-16)25(24)33-23-12-20(27)31-22(32-23)11-15-5-2-1-3-6-15/h1-3,5-6,9-10,12-14,16H,4,7-8,11H2,(H2,28,30)(H2,27,31,32).
What are the key properties of 6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine?
6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine has a molecular weight of 442.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine is sourced from PubChem (CID 76900002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).