2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile

C26H23N5 — CID 91194952

IUPAC2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2nccc(Nc3ccc(N4CCNCC4)cc3)c2c1
InChIInChI=1S/C26H23N5/c27-18-20-3-1-2-4-23(20)19-5-10-25-24(17-19)26(11-12-29-25)30-21-6-8-22(9-7-21)31-15-13-28-14-16-31/h1-12,17,28H,13-16H2,(H,29,30)
InChIKeyZOXAXHYOVZMPHQ-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.93
Rot. Bonds4

About 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile

2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile (PubChem CID 91194952) has the molecular formula C26H23N5 and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile
PubChem CID91194952
Molecular FormulaC26H23N5
Molecular Weight405.51 g/mol
Exact Mass405.20
IUPAC Name2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2nccc(Nc3ccc(N4CCNCC4)cc3)c2c1
InChIInChI=1S/C26H23N5/c27-18-20-3-1-2-4-23(20)19-5-10-25-24(17-19)26(11-12-29-25)30-21-6-8-22(9-7-21)31-15-13-28-14-16-31/h1-12,17,28H,13-16H2,(H,29,30)
InChIKeyZOXAXHYOVZMPHQ-UHFFFAOYSA-N
XLogP4.93
TPSA63.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine
CID 11640212
N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-6-phenylquinolin-4-amine
CID 68936358
3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol
CID 11611254
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine
CID 68932914
4-(quinolin-4-ylamino)benzonitrile
CID 50877162
N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine
CID 6990065
N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 82513989
N-(4-piperazin-1-ylphenyl)pyridin-2-amine
CID 82513961
6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
CID 157043799
N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-6-(4-methoxyphenyl)quinolin-4-amine
CID 68933020
3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid
CID 11525592
4-(4-anilinoquinolin-6-yl)phenol
CID 122181968

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile?
The IUPAC name of 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile (CID 91194952) is 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile.
What is the SMILES notation for 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile?
The canonical SMILES for 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile is N#Cc1ccccc1-c1ccc2nccc(Nc3ccc(N4CCNCC4)cc3)c2c1.
What is the InChIKey of 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile?
The InChIKey is ZOXAXHYOVZMPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5/c27-18-20-3-1-2-4-23(20)19-5-10-25-24(17-19)26(11-12-29-25)30-21-6-8-22(9-7-21)31-15-13-28-14-16-31/h1-12,17,28H,13-16H2,(H,29,30).
What are the key properties of 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile?
2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile has a molecular weight of 405.51 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile is sourced from PubChem (CID 91194952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).