1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol

C22H29FN4O2 — CID 90310628

IUPAC1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)CN3CCCCC3)c2F)cn1
InChIInChI=1S/C22H29FN4O2/c23-21-18(19-11-26-20(24)12-25-19)8-7-17(15-5-4-6-15)22(21)29-14-16(28)13-27-9-2-1-3-10-27/h7-8,11-12,15-16,28H,1-6,9-10,13-14H2,(H2,24,26)
InChIKeyZLAYQUHOZVAKEX-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.36
Rot. Bonds7

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

1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 90310628) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID90310628
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)CN3CCCCC3)c2F)cn1
InChIInChI=1S/C22H29FN4O2/c23-21-18(19-11-26-20(24)12-25-19)8-7-17(15-5-4-6-15)22(21)29-14-16(28)13-27-9-2-1-3-10-27/h7-8,11-12,15-16,28H,1-6,9-10,13-14H2,(H2,24,26)
InChIKeyZLAYQUHOZVAKEX-UHFFFAOYSA-N
XLogP3.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol (CID 90310628) is 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol is Nc1cnc(-c2ccc(C3CCC3)c(OCC(O)CN3CCCCC3)c2F)cn1.
What is the InChIKey of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is ZLAYQUHOZVAKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c23-21-18(19-11-26-20(24)12-25-19)8-7-17(15-5-4-6-15)22(21)29-14-16(28)13-27-9-2-1-3-10-27/h7-8,11-12,15-16,28H,1-6,9-10,13-14H2,(H2,24,26).
What are the key properties of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol?
1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 400.50 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 90310628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).