3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile

C25H31N7O — CID 57443042

IUPAC3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2cnc(N3CCN(CC(=O)N4CCN(C5CCC5)CC4)CC3)cn2)c1
InChIInChI=1S/C25H31N7O/c26-16-20-3-1-4-21(15-20)23-17-28-24(18-27-23)31-9-7-29(8-10-31)19-25(33)32-13-11-30(12-14-32)22-5-2-6-22/h1,3-4,15,17-18,22H,2,5-14,19H2
InChIKeyXWECMGYHDWSCEQ-UHFFFAOYSA-N
MW445.57 g/mol
LogP1.83
Rot. Bonds5

About 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile

3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile (PubChem CID 57443042) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile
PubChem CID57443042
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2cnc(N3CCN(CC(=O)N4CCN(C5CCC5)CC4)CC3)cn2)c1
InChIInChI=1S/C25H31N7O/c26-16-20-3-1-4-21(15-20)23-17-28-24(18-27-23)31-9-7-29(8-10-31)19-25(33)32-13-11-30(12-14-32)22-5-2-6-22/h1,3-4,15,17-18,22H,2,5-14,19H2
InChIKeyXWECMGYHDWSCEQ-UHFFFAOYSA-N
XLogP1.83
TPSA79.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile?
The IUPAC name of 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile (CID 57443042) is 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile is N#Cc1cccc(-c2cnc(N3CCN(CC(=O)N4CCN(C5CCC5)CC4)CC3)cn2)c1.
What is the InChIKey of 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile?
The InChIKey is XWECMGYHDWSCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c26-16-20-3-1-4-21(15-20)23-17-28-24(18-27-23)31-9-7-29(8-10-31)19-25(33)32-13-11-30(12-14-32)22-5-2-6-22/h1,3-4,15,17-18,22H,2,5-14,19H2.
What are the key properties of 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile?
3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile has a molecular weight of 445.57 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 57443042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).