4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile

C16H22N6 — CID 100770819

IUPAC4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile
SMILESCC1CCN(c2c(N)cc(C#N)n2Cc2nccn2C)CC1
InChIInChI=1S/C16H22N6/c1-12-3-6-21(7-4-12)16-14(18)9-13(10-17)22(16)11-15-19-5-8-20(15)2/h5,8-9,12H,3-4,6-7,11,18H2,1-2H3
InChIKeySIIPMYDYESNSLG-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.96
Rot. Bonds3

About 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile

4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile (PubChem CID 100770819) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile
PubChem CID100770819
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile
SMILESCC1CCN(c2c(N)cc(C#N)n2Cc2nccn2C)CC1
InChIInChI=1S/C16H22N6/c1-12-3-6-21(7-4-12)16-14(18)9-13(10-17)22(16)11-15-19-5-8-20(15)2/h5,8-9,12H,3-4,6-7,11,18H2,1-2H3
InChIKeySIIPMYDYESNSLG-UHFFFAOYSA-N
XLogP1.96
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-phenylsulfanylpyrrole-2-carbonitrile
CID 100775131
4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile
CID 133168370
4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile
CID 125062370
methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate
CID 100775025
1-[(1-methylimidazol-2-yl)methyl]pyrrole-2-carbonitrile
CID 114652451
4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100772073
4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile
CID 100771687
4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
CID 125062428
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 23852101
3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 95301302
5-amino-6-[(1-methylimidazol-2-yl)methylamino]pyridine-3-carbonitrile
CID 103468425
4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 51260467

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile (CID 100770819) is 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile is CC1CCN(c2c(N)cc(C#N)n2Cc2nccn2C)CC1.
What is the InChIKey of 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile?
The InChIKey is SIIPMYDYESNSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6/c1-12-3-6-21(7-4-12)16-14(18)9-13(10-17)22(16)11-15-19-5-8-20(15)2/h5,8-9,12H,3-4,6-7,11,18H2,1-2H3.
What are the key properties of 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile?
4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile has a molecular weight of 298.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 100770819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).