1-(3-Bromo-pyridin-2-yl)-4-methyl-piperazine

ID: ALA50017

Cas Number: 87394-59-0

PubChem CID: 12203911

Max Phase: Preclinical

Molecular Formula: C10H14BrN3

Molecular Weight: 256.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ncccc2Br)CC1

Standard InChI:  InChI=1S/C10H14BrN3/c1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10/h2-4H,5-8H2,1H3

Standard InChI Key:  UQIOJCBARSSJKK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.2125   -5.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -5.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -5.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -4.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -3.9167    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -6.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  8  1  0
  4  2  2  0
  5  2  1  0
  6  1  1  0
  7  1  1  0
  8  7  1  0
  9  6  1  0
 10  5  1  0
 11  3  1  0
 12  4  1  0
 13  5  2  0
 14 13  1  0
  3  9  1  0
 12 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA50017

   1-(3-Bromopyridin-2-yl)-4-methylpiperazine

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: 256.15

Molecular Weight (Monoisotopic): 255.0371

AlogP: 1.60

#Rotatable Bonds: 1

Polar Surface Area: 19.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.17

CX LogP: 2.07

CX LogD: 2.05

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.76

Np Likeness Score: -1.42

References

1. Saari WS, Halczenko W, King SW, Huff JR, Guare JP, Hunt CA, Randall WC, Anderson PS, Lotti VJ, Taylor DA..  (1983)  Pyridinylpiperazines, a new class of selective alpha 2-adrenoceptor antagonists.,  26  (12): [PMID:6139479] [10.1021/jm00366a007]

Source

Source(1):

• Scientific Literature