3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile

C18H22N6 — CID 133283250

IUPAC3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile
SMILESCN1CCN(Cc2ccc(CNc3nccnc3C#N)cc2)CC1
InChIInChI=1S/C18H22N6/c1-23-8-10-24(11-9-23)14-16-4-2-15(3-5-16)13-22-18-17(12-19)20-6-7-21-18/h2-7H,8-11,13-14H2,1H3,(H,21,22)
InChIKeyYFLYCVKZEWSABB-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.71
Rot. Bonds5

About 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile

3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile (PubChem CID 133283250) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile
PubChem CID133283250
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile
SMILESCN1CCN(Cc2ccc(CNc3nccnc3C#N)cc2)CC1
InChIInChI=1S/C18H22N6/c1-23-8-10-24(11-9-23)14-16-4-2-15(3-5-16)13-22-18-17(12-19)20-6-7-21-18/h2-7H,8-11,13-14H2,1H3,(H,21,22)
InChIKeyYFLYCVKZEWSABB-UHFFFAOYSA-N
XLogP1.71
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]pyrazine-2-carbonitrile
CID 122562947
4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile
CID 47052709
3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile
CID 105358018
3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile
CID 113362481
4-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 63886534
3-[(1-methylimidazol-2-yl)methylamino]pyrazine-2-carbonitrile
CID 63239072
3-[2-(4-acetylpiperazin-1-yl)ethylamino]pyrazine-2-carbonitrile
CID 133283160
4-[(4-methylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)aniline
CID 112721039
N-[4-[[(3-cyanopyrazin-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 133284759
3-(thiophen-2-ylmethylamino)pyrazine-2-carbonitrile
CID 55133484
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 60962171

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile (CID 133283250) is 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile is CN1CCN(Cc2ccc(CNc3nccnc3C#N)cc2)CC1.
What is the InChIKey of 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile?
The InChIKey is YFLYCVKZEWSABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-23-8-10-24(11-9-23)14-16-4-2-15(3-5-16)13-22-18-17(12-19)20-6-7-21-18/h2-7H,8-11,13-14H2,1H3,(H,21,22).
What are the key properties of 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile?
3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile has a molecular weight of 322.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 133283250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).