3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile

C24H24N6 — CID 165428195

IUPAC3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile
SMILESCc1cc(N2CCN(C)CC2)cc2[nH]c(-c3cccn3-c3cccc(C#N)c3)nc12
InChIInChI=1S/C24H24N6/c1-17-13-20(29-11-9-28(2)10-12-29)15-21-23(17)27-24(26-21)22-7-4-8-30(22)19-6-3-5-18(14-19)16-25/h3-8,13-15H,9-12H2,1-2H3,(H,26,27)
InChIKeyKAGKWRZUBDDYSQ-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.95
Rot. Bonds3

About 3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile

3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile (PubChem CID 165428195) has the molecular formula C24H24N6 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile
PubChem CID165428195
Molecular FormulaC24H24N6
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile
SMILESCc1cc(N2CCN(C)CC2)cc2[nH]c(-c3cccn3-c3cccc(C#N)c3)nc12
InChIInChI=1S/C24H24N6/c1-17-13-20(29-11-9-28(2)10-12-29)15-21-23(17)27-24(26-21)22-7-4-8-30(22)19-6-3-5-18(14-19)16-25/h3-8,13-15H,9-12H2,1-2H3,(H,26,27)
InChIKeyKAGKWRZUBDDYSQ-UHFFFAOYSA-N
XLogP3.95
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-6-(4-methylpiperazin-1-yl)-2-(1-pyridin-2-ylpyrrol-2-yl)-1H-benzimidazole
CID 165428770
2-(2,3-dimethylimidazol-4-yl)-4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 164698994
4-methyl-6-(4-methylpiperazin-1-yl)-2-(1H-pyrrol-2-yl)-1H-benzimidazole
CID 165421492
2-(furan-2-yl)-4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 165417668
4-methyl-6-(4-methylpiperazin-1-yl)-2-pyridin-2-yl-1H-benzimidazole
CID 165428070
4-methyl-6-(4-methylpiperazin-1-yl)-2-(3-propan-2-ylimidazol-4-yl)-1H-benzimidazole
CID 165428738
2-(1,5-dimethylpyrazol-4-yl)-4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 165428343
2-[4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenyl]ethanamine
CID 165428200
2-(1,3-benzodioxol-5-yl)-4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 165426258
formic acid;4-methoxy-3-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol
CID 171322423
3-methoxy-4-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenol
CID 165419779
4-methyl-6-(4-methylpiperazin-1-yl)-2-[5-(oxan-2-yl)furan-2-yl]-1H-benzimidazole
CID 164694130

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile?
The IUPAC name of 3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile (CID 165428195) is 3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile is Cc1cc(N2CCN(C)CC2)cc2[nH]c(-c3cccn3-c3cccc(C#N)c3)nc12.
What is the InChIKey of 3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile?
The InChIKey is KAGKWRZUBDDYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6/c1-17-13-20(29-11-9-28(2)10-12-29)15-21-23(17)27-24(26-21)22-7-4-8-30(22)19-6-3-5-18(14-19)16-25/h3-8,13-15H,9-12H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile?
3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile has a molecular weight of 396.50 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 165428195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).