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

C21H28FN5O2 — CID 90310699

IUPAC1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)CN3CCNCC3)c2F)cn1
InChIInChI=1S/C21H28FN5O2/c22-20-17(18-10-26-19(23)11-25-18)5-4-16(14-2-1-3-14)21(20)29-13-15(28)12-27-8-6-24-7-9-27/h4-5,10-11,14-15,24,28H,1-3,6-9,12-13H2,(H2,23,26)
InChIKeyDNCROVMCDLRQPP-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.78
Rot. Bonds7

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

1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol (PubChem CID 90310699) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol
PubChem CID90310699
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol
SMILESNc1cnc(-c2ccc(C3CCC3)c(OCC(O)CN3CCNCC3)c2F)cn1
InChIInChI=1S/C21H28FN5O2/c22-20-17(18-10-26-19(23)11-25-18)5-4-16(14-2-1-3-14)21(20)29-13-15(28)12-27-8-6-24-7-9-27/h4-5,10-11,14-15,24,28H,1-3,6-9,12-13H2,(H2,23,26)
InChIKeyDNCROVMCDLRQPP-UHFFFAOYSA-N
XLogP1.78
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol?
The IUPAC name of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol (CID 90310699) is 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol?
The canonical SMILES for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol is Nc1cnc(-c2ccc(C3CCC3)c(OCC(O)CN3CCNCC3)c2F)cn1.
What is the InChIKey of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol?
The InChIKey is DNCROVMCDLRQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c22-20-17(18-10-26-19(23)11-25-18)5-4-16(14-2-1-3-14)21(20)29-13-15(28)12-27-8-6-24-7-9-27/h4-5,10-11,14-15,24,28H,1-3,6-9,12-13H2,(H2,23,26).
What are the key properties of 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol?
1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol has a molecular weight of 401.49 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol is sourced from PubChem (CID 90310699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).