2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline

C25H28ClN5 — CID 159561649

IUPAC2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline
SMILESCN(C)c1ccccc1.Cc1cc(N2CCN(c3ccccc3)CC2)c(C#N)c(Cl)n1
InChIInChI=1S/C17H17ClN4.C8H11N/c1-13-11-16(15(12-19)17(18)20-13)22-9-7-21(8-10-22)14-5-3-2-4-6-14;1-9(2)8-6-4-3-5-7-8/h2-6,11H,7-10H2,1H3;3-7H,1-2H3
InChIKeyMGRSVPRLSAJXAD-UHFFFAOYSA-N
MW433.99 g/mol
LogP4.99
Rot. Bonds3

About 2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline

2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline (PubChem CID 159561649) has the molecular formula C25H28ClN5 and a molecular weight of 433.99 g/mol. Its IUPAC name is 2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline.

Molecular Properties

Compound Name2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline
PubChem CID159561649
Molecular FormulaC25H28ClN5
Molecular Weight433.99 g/mol
Exact Mass433.20
IUPAC Name2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline
SMILESCN(C)c1ccccc1.Cc1cc(N2CCN(c3ccccc3)CC2)c(C#N)c(Cl)n1
InChIInChI=1S/C17H17ClN4.C8H11N/c1-13-11-16(15(12-19)17(18)20-13)22-9-7-21(8-10-22)14-5-3-2-4-6-14;1-9(2)8-6-4-3-5-7-8/h2-6,11H,7-10H2,1H3;3-7H,1-2H3
InChIKeyMGRSVPRLSAJXAD-UHFFFAOYSA-N
XLogP4.99
TPSA46.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.99
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 60673959
2-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 151808878
4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 10884336
4-(methoxymethyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 828953
1-(4,6-dimethyl-2-pyridinyl)-4-phenylpiperazine
CID 141329163
2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-N-phenylacetamide
CID 133396605
4-[4-(2-chlorophenoxy)piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133391095
2,6-dimethyl-4-[4-(2-phenoxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133396442
2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 114880480
2,6-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carbonitrile
CID 81060173
3-(4-benzylpiperazin-1-yl)-N,N-dimethylaniline
CID 110454866
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 30633436

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline?
The IUPAC name of 2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline (CID 159561649) is 2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline.
What is the SMILES notation for 2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline?
The canonical SMILES for 2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline is CN(C)c1ccccc1.Cc1cc(N2CCN(c3ccccc3)CC2)c(C#N)c(Cl)n1.
What is the InChIKey of 2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline?
The InChIKey is MGRSVPRLSAJXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4.C8H11N/c1-13-11-16(15(12-19)17(18)20-13)22-9-7-21(8-10-22)14-5-3-2-4-6-14;1-9(2)8-6-4-3-5-7-8/h2-6,11H,7-10H2,1H3;3-7H,1-2H3.
What are the key properties of 2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline?
2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline has a molecular weight of 433.99 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline is sourced from PubChem (CID 159561649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).