1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol

C21H28FN5O2 — CID 142794925

IUPAC1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol
SMILESNc1cnc(C2CC(c3ccc(OCC(O)CN4CCNCC4)c(F)c3)C2)cn1
InChIInChI=1S/C21H28FN5O2/c22-18-9-14(15-7-16(8-15)19-10-26-21(23)11-25-19)1-2-20(18)29-13-17(28)12-27-5-3-24-4-6-27/h1-2,9-11,15-17,24,28H,3-8,12-13H2,(H2,23,26)
InChIKeyRCVGPWQHGKQKNO-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.50
Rot. Bonds7

About 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol

1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol (PubChem CID 142794925) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol
PubChem CID142794925
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol
SMILESNc1cnc(C2CC(c3ccc(OCC(O)CN4CCNCC4)c(F)c3)C2)cn1
InChIInChI=1S/C21H28FN5O2/c22-18-9-14(15-7-16(8-15)19-10-26-21(23)11-25-19)1-2-20(18)29-13-17(28)12-27-5-3-24-4-6-27/h1-2,9-11,15-17,24,28H,3-8,12-13H2,(H2,23,26)
InChIKeyRCVGPWQHGKQKNO-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]pyrazin-2-one
CID 90310573
1-[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(pyrazin-2-ylamino)propan-2-ol
CID 90310694
racemic 1-(3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy)-3-(pyrimidin-2-ylamino)propan-2-ol
CID 90310808
1-(3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy)-3-(isobutylamino)-propan-2-ol
CID 90310832
1-[3-[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-hydroxypropyl]imidazolidin-2-one
CID 90310850
1-[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-[(6-aminopyrimidin-4-yl)amino]propan-2-ol
CID 90310862
2-[2-[4-(5-Aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]ethanol
CID 90313622
1-[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-morpholin-4-ylpropan-2-ol
CID 90310995
1-Phenoxy-3-[[3-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]propan-2-ol
CID 172436526
1-[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-(methylamino)propan-2-ol
CID 90310580
1-[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperidin-1-ylpropan-2-ol
CID 90310628
1-[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol
CID 90310699

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol?
The IUPAC name of 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol (CID 142794925) is 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol?
The canonical SMILES for 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol is Nc1cnc(C2CC(c3ccc(OCC(O)CN4CCNCC4)c(F)c3)C2)cn1.
What is the InChIKey of 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol?
The InChIKey is RCVGPWQHGKQKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c22-18-9-14(15-7-16(8-15)19-10-26-21(23)11-25-19)1-2-20(18)29-13-17(28)12-27-5-3-24-4-6-27/h1-2,9-11,15-17,24,28H,3-8,12-13H2,(H2,23,26).
What are the key properties of 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol?
1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol has a molecular weight of 401.49 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(5-aminopyrazin-2-yl)cyclobutyl]-2-fluorophenoxy]-3-piperazin-1-ylpropan-2-ol is sourced from PubChem (CID 142794925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).