2-amino-6-morpholin-4-yl-4-(4-pyridinyl)pyridine-3,5-dicarbonitrile

ID: ALA394707

PubChem CID: 24205483

Max Phase: Preclinical

Molecular Formula: C16H14N6O

Molecular Weight: 306.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(N)nc(N2CCOCC2)c(C#N)c1-c1ccncc1

Standard InChI:  InChI=1S/C16H14N6O/c17-9-12-14(11-1-3-20-4-2-11)13(10-18)16(21-15(12)19)22-5-7-23-8-6-22/h1-4H,5-8H2,(H2,19,21)

Standard InChI Key:  FRGUWVSBJRBWNF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   14.7481  -26.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7468  -26.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4598  -27.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1791  -26.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1761  -26.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4578  -25.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8851  -25.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5976  -25.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0318  -25.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3169  -25.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0318  -27.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8941  -27.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8935  -28.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6042  -28.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3208  -28.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3220  -27.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6068  -26.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4506  -24.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1648  -24.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1613  -23.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4443  -23.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7294  -23.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7364  -24.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
  4 12  1  0
 12 13  1  0
  6  1  1  0
  1  2  2  0
  3  4  2  0
  7  8  3  0
  5  7  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4  5  1  0
 18 19  2  0
  9 10  3  0
 19 20  1  0
  1  9  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
  2 11  1  0
 22 23  2  0
 23 18  1  0
  6 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA394707

   2-Amino-6-morpholin-4-yl-4-pyridin-4-ylpyridine-3,5-dicarbonitrile

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: 306.33

Molecular Weight (Monoisotopic): 306.1229

AlogP: 1.31

#Rotatable Bonds: 2

Polar Surface Area: 111.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.10

CX LogP: 1.15

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -1.42

References

1. Cocco MT, Congiu C, Lilliu V, Onnis V..  (2007)  Synthesis and in vitro antitumoral activity of new 3,5-dicyanopyridine derivatives.,  15  (4): [PMID:17142048] [10.1016/j.bmc.2006.11.031]

Source

Source(1):

• Scientific Literature