3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile

C26H35N7O — CID 70827214

IUPAC3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile
SMILESCCN(CCN(C)CC(=O)N1CCN(C2CCC2)CC1)c1cnc(-c2cccc(C#N)c2)cn1
InChIInChI=1S/C26H35N7O/c1-3-31(25-19-28-24(18-29-25)22-7-4-6-21(16-22)17-27)11-10-30(2)20-26(34)33-14-12-32(13-15-33)23-8-5-9-23/h4,6-7,16,18-19,23H,3,5,8-15,20H2,1-2H3
InChIKeyPWPQQEBCUJRZIR-UHFFFAOYSA-N
MW461.61 g/mol
LogP2.47
Rot. Bonds9

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

3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile (PubChem CID 70827214) has the molecular formula C26H35N7O and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile
PubChem CID70827214
Molecular FormulaC26H35N7O
Molecular Weight461.61 g/mol
Exact Mass461.29
IUPAC Name3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile
SMILESCCN(CCN(C)CC(=O)N1CCN(C2CCC2)CC1)c1cnc(-c2cccc(C#N)c2)cn1
InChIInChI=1S/C26H35N7O/c1-3-31(25-19-28-24(18-29-25)22-7-4-6-21(16-22)17-27)11-10-30(2)20-26(34)33-14-12-32(13-15-33)23-8-5-9-23/h4,6-7,16,18-19,23H,3,5,8-15,20H2,1-2H3
InChIKeyPWPQQEBCUJRZIR-UHFFFAOYSA-N
XLogP2.47
TPSA79.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile with MolForge

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Related Compounds

3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile
CID 57443042
1-(4-cyclobutylpiperazin-1-yl)-2-[2-[4-(3,4-dimethylphenyl)-N-ethylanilino]ethyl-methylamino]ethanone
CID 70827203
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[5-[3-(dimethylamino)phenyl]pyrazin-2-yl]piperazin-1-yl]ethanone
CID 57443041
N'-[5-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)pyrazin-2-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine
CID 70865710
N-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl]-N-ethyl-4-methylsulfanylbenzamide
CID 70827219
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[5-[3-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]ethanone
CID 57442993
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[5-(4-propoxyphenyl)pyrazin-2-yl]piperazin-1-yl]ethanone
CID 57443003
6-[methyl-[2-oxo-2-[(4R)-4-propylazepan-1-yl]ethyl]amino]pyridine-3-carbonitrile
CID 52538179
3-[5-[1-(cyclobutanecarbonyl)piperidin-2-yl]-4H-imidazol-2-yl]benzonitrile
CID 143434591
1-(4-cyclopentylpiperazin-1-yl)-2-(4-ethoxyphenoxy)ethanone
CID 134020442
1-(4-cyclobutylpiperazin-1-yl)-2-[2-[ethyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
CID 57420733
4-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]benzonitrile
CID 57442407

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile?
The IUPAC name of 3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile (CID 70827214) is 3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile is CCN(CCN(C)CC(=O)N1CCN(C2CCC2)CC1)c1cnc(-c2cccc(C#N)c2)cn1.
What is the InChIKey of 3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile?
The InChIKey is PWPQQEBCUJRZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O/c1-3-31(25-19-28-24(18-29-25)22-7-4-6-21(16-22)17-27)11-10-30(2)20-26(34)33-14-12-32(13-15-33)23-8-5-9-23/h4,6-7,16,18-19,23H,3,5,8-15,20H2,1-2H3.
What are the key properties of 3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile?
3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile has a molecular weight of 461.61 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl-ethylamino]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 70827214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).