2-(4-Pyridin-2-yl-piperazin-1-ylmethylene)-malononitrile

ID: ALA55751

Cas Number: 195243-38-0

PubChem CID: 44299305

Max Phase: Preclinical

Molecular Formula: C13H13N5

Molecular Weight: 239.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC(C#N)=CN1CCN(c2ccccn2)CC1

Standard InChI:  InChI=1S/C13H13N5/c14-9-12(10-15)11-17-5-7-18(8-6-17)13-3-1-2-4-16-13/h1-4,11H,5-8H2

Standard InChI Key:  FYOUTMPARLRIJS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8375   -2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -3.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -3.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -2.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -1.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667   -4.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667   -2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8000   -4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8000   -2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125   -3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0
  3  4  1  0
  4  1  2  0
  5  2  1  0
  6  1  1  0
  7  1  1  0
  8  6  3  0
  9  7  3  0
 10  5  2  0
 11 13  1  0
 12 14  1  0
 13  3  1  0
 14  3  1  0
 15  5  1  0
 16 10  1  0
 17 15  2  0
 18 17  1  0
  2 11  1  0
 18 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA55751

   2-[[4-(2-Pyridinyl)-1-piperazinyl]methylene]propanedinitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 239.28

Molecular Weight (Monoisotopic): 239.1171

AlogP: 1.13

#Rotatable Bonds: 2

Polar Surface Area: 66.95

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.67

CX LogP: 1.27

CX LogD: 1.26

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: -2.02

References

1. Tewari S, Chauhan P, Bhaduri A, Singh S, Fatma N, Chatterjee R, Srivastava V.  (1997)  1,1-Dicyano-2-substituted ethylenes: A new class of glucose uptake inhibitors in antifilarial chemotherapy,  7  (14): [10.1016/S0960-894X(97)00322-3]

Source

Source(1):

• Scientific Literature