N-[(5-ethyl-2-pyridyl)methyleneamino]-6-methoxypyrimidin-4-amine

ID: ALA4755683

PubChem CID: 51050005

Max Phase: Preclinical

Molecular Formula: C13H15N5O

Molecular Weight: 257.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc(/C=N/Nc2cc(OC)ncn2)nc1

Standard InChI:  InChI=1S/C13H15N5O/c1-3-10-4-5-11(14-7-10)8-17-18-12-6-13(19-2)16-9-15-12/h4-9H,3H2,1-2H3,(H,15,16,18)/b17-8+

Standard InChI Key:  LLJKEGAJHILFJK-CAOOACKPSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   13.2429  -15.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2417  -16.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9498  -16.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6594  -16.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6566  -15.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9480  -14.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3628  -14.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0720  -15.3402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7782  -14.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4874  -15.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4874  -16.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1958  -16.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9029  -16.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8972  -15.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1882  -14.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6019  -14.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3126  -15.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5337  -16.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8263  -16.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4755683

   N-[(E)-(5-ethylpyridin-2-yl)methylideneamino]-6-methoxypyrimidin-4-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.30

Molecular Weight (Monoisotopic): 257.1277

AlogP: 1.89

#Rotatable Bonds: 5

Polar Surface Area: 72.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.60

CX Basic pKa: 4.25

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -1.63

References

1. Pape VF,Tóth S,Füredi A,Szebényi K,Lovrics A,Szabó P,Wiese M,Szakács G.  (2016)  Design, synthesis and biological evaluation of thiosemicarbazones, hydrazinobenzothiazoles and arylhydrazones as anticancer agents with a potential to overcome multidrug resistance.,  117  [PMID:27161177] [10.1016/j.ejmech.2016.03.078]

Source

Source(1):

• Scientific Literature