1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one

C21H22FN5O3 — CID 90310573

IUPAC1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)Cn3ccncc3=O)c2F)cn1
InChIInChI=1S/C21H22FN5O3/c22-20-16(17-8-26-18(23)9-25-17)5-4-15(13-2-1-3-13)21(20)30-12-14(28)11-27-7-6-24-10-19(27)29/h4-10,13-14,28H,1-3,11-12H2,(H2,23,26)
InChIKeyGSHGQDQTTDWZFE-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.13
Rot. Bonds7

About 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one

1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one (PubChem CID 90310573) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one.

Molecular Properties

Compound Name1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one
PubChem CID90310573
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)Cn3ccncc3=O)c2F)cn1
InChIInChI=1S/C21H22FN5O3/c22-20-16(17-8-26-18(23)9-25-17)5-4-15(13-2-1-3-13)21(20)30-12-14(28)11-27-7-6-24-10-19(27)29/h4-10,13-14,28H,1-3,11-12H2,(H2,23,26)
InChIKeyGSHGQDQTTDWZFE-UHFFFAOYSA-N
XLogP2.13
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one?
The IUPAC name of 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one (CID 90310573) is 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one.
What is the SMILES notation for 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one?
The canonical SMILES for 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one is Nc1cnc(-c2ccc(C3CCC3)c(OCC(O)Cn3ccncc3=O)c2F)cn1.
What is the InChIKey of 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one?
The InChIKey is GSHGQDQTTDWZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c22-20-16(17-8-26-18(23)9-25-17)5-4-15(13-2-1-3-13)21(20)30-12-14(28)11-27-7-6-24-10-19(27)29/h4-10,13-14,28H,1-3,11-12H2,(H2,23,26).
What are the key properties of 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one?
1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one has a molecular weight of 411.44 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one is sourced from PubChem (CID 90310573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).