3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile

C22H26N6O2 — CID 178039776

IUPAC3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile
SMILESCCN1CCN(C(=O)c2cccc(-c3cnc(N)c(C#N)n3)c2)C(CC(C)C)C1=O
InChIInChI=1S/C22H26N6O2/c1-4-27-8-9-28(19(22(27)30)10-14(2)3)21(29)16-7-5-6-15(11-16)18-13-25-20(24)17(12-23)26-18/h5-7,11,13-14,19H,4,8-10H2,1-3H3,(H2,24,25)
InChIKeyMSYMCKOBAXNMAZ-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.32
Rot. Bonds5

About 3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile

3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile (PubChem CID 178039776) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile
PubChem CID178039776
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile
SMILESCCN1CCN(C(=O)c2cccc(-c3cnc(N)c(C#N)n3)c2)C(CC(C)C)C1=O
InChIInChI=1S/C22H26N6O2/c1-4-27-8-9-28(19(22(27)30)10-14(2)3)21(29)16-7-5-6-15(11-16)18-13-25-20(24)17(12-23)26-18/h5-7,11,13-14,19H,4,8-10H2,1-3H3,(H2,24,25)
InChIKeyMSYMCKOBAXNMAZ-UHFFFAOYSA-N
XLogP2.32
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-[3-[4-methyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile
CID 178039819
4-[3-(6-amino-5-methyl-3-pyridinyl)benzoyl]-1-methyl-3-(2-methylpropyl)piperazin-2-one
CID 178039942
1-ethyl-3-(2-methylpropyl)-4-[3-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazin-2-one
CID 178039881
4-[3-(5-aminopyrazin-2-yl)benzoyl]-1-methyl-3-propylpiperazin-2-one
CID 178039818
2-amino-5-[3-[4-methyl-3-oxo-2-[2-(trifluoromethoxy)ethyl]piperazine-1-carbonyl]phenyl]pyridine-3-carbonitrile
CID 178039714
4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one
CID 178039903
3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one
CID 118774662
3-methyl-4-[3-(5-methylfuran-2-yl)benzoyl]-1-(2-methylpropyl)piperazin-2-one
CID 70710666
3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 70741313
3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide
CID 178039845
(3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
CID 95811893
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile?
The IUPAC name of 3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile (CID 178039776) is 3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile is CCN1CCN(C(=O)c2cccc(-c3cnc(N)c(C#N)n3)c2)C(CC(C)C)C1=O.
What is the InChIKey of 3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile?
The InChIKey is MSYMCKOBAXNMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-4-27-8-9-28(19(22(27)30)10-14(2)3)21(29)16-7-5-6-15(11-16)18-13-25-20(24)17(12-23)26-18/h5-7,11,13-14,19H,4,8-10H2,1-3H3,(H2,24,25).
What are the key properties of 3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile?
3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile has a molecular weight of 406.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-[4-ethyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 178039776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).