1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrrolidin-3-ol

C21H27FN4O3 — CID 90310745

IUPAC1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrrolidin-3-ol
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)CN3CCC(O)C3)c2F)cn1
InChIInChI=1S/C21H27FN4O3/c22-20-17(18-8-25-19(23)9-24-18)5-4-16(13-2-1-3-13)21(20)29-12-15(28)11-26-7-6-14(27)10-26/h4-5,8-9,13-15,27-28H,1-3,6-7,10-12H2,(H2,23,25)
InChIKeyKEEXRSOYDGRKBK-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.94
Rot. Bonds7

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

1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrrolidin-3-ol (PubChem CID 90310745) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrrolidin-3-ol
PubChem CID90310745
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrrolidin-3-ol
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)CN3CCC(O)C3)c2F)cn1
InChIInChI=1S/C21H27FN4O3/c22-20-17(18-8-25-19(23)9-24-18)5-4-16(13-2-1-3-13)21(20)29-12-15(28)11-26-7-6-14(27)10-26/h4-5,8-9,13-15,27-28H,1-3,6-7,10-12H2,(H2,23,25)
InChIKeyKEEXRSOYDGRKBK-UHFFFAOYSA-N
XLogP1.94
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]pyrrolidin-3-ol?
The IUPAC name of 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrrolidin-3-ol (CID 90310745) is 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrrolidin-3-ol is Nc1cnc(-c2ccc(C3CCC3)c(OCC(O)CN3CCC(O)C3)c2F)cn1.
What is the InChIKey of 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrrolidin-3-ol?
The InChIKey is KEEXRSOYDGRKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c22-20-17(18-8-25-19(23)9-24-18)5-4-16(13-2-1-3-13)21(20)29-12-15(28)11-26-7-6-14(27)10-26/h4-5,8-9,13-15,27-28H,1-3,6-7,10-12H2,(H2,23,25).
What are the key properties of 1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrrolidin-3-ol?
1-[3-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrrolidin-3-ol has a molecular weight of 402.47 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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]pyrrolidin-3-ol is sourced from PubChem (CID 90310745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).