1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol

C21H23FN6O2 — CID 90310694

IUPAC1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)CNc3cnccn3)c2F)cn1
InChIInChI=1S/C21H23FN6O2/c22-20-16(17-9-27-18(23)10-26-17)5-4-15(13-2-1-3-13)21(20)30-12-14(29)8-28-19-11-24-6-7-25-19/h4-7,9-11,13-14,29H,1-3,8,12H2,(H2,23,27)(H,25,28)
InChIKeyDPIFBUQILJMLJM-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.77
Rot. Bonds8

About 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol

1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol (PubChem CID 90310694) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol
PubChem CID90310694
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)CNc3cnccn3)c2F)cn1
InChIInChI=1S/C21H23FN6O2/c22-20-16(17-9-27-18(23)10-26-17)5-4-15(13-2-1-3-13)21(20)30-12-14(29)8-28-19-11-24-6-7-25-19/h4-7,9-11,13-14,29H,1-3,8,12H2,(H2,23,27)(H,25,28)
InChIKeyDPIFBUQILJMLJM-UHFFFAOYSA-N
XLogP2.77
TPSA119.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol?
The IUPAC name of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol (CID 90310694) is 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol is Nc1cnc(-c2ccc(C3CCC3)c(OCC(O)CNc3cnccn3)c2F)cn1.
What is the InChIKey of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol?
The InChIKey is DPIFBUQILJMLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c22-20-16(17-9-27-18(23)10-26-17)5-4-15(13-2-1-3-13)21(20)30-12-14(29)8-28-19-11-24-6-7-25-19/h4-7,9-11,13-14,29H,1-3,8,12H2,(H2,23,27)(H,25,28).
What are the key properties of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol?
1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol has a molecular weight of 410.45 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol is sourced from PubChem (CID 90310694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).