6-methoxy-N-[2-pyridylmethyleneamino]pyrimidin-4-amine

ID: ALA4756990

PubChem CID: 162657292

Max Phase: Preclinical

Molecular Formula: C11H11N5O

Molecular Weight: 229.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N/N=C/c2ccccn2)ncn1

Standard InChI:  InChI=1S/C11H11N5O/c1-17-11-6-10(13-8-14-11)16-15-7-9-4-2-3-5-12-9/h2-8H,1H3,(H,13,14,16)/b15-7+

Standard InChI Key:  UDHJJGRZTBKSGH-VIZOYTHASA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   26.5656   -9.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5644  -10.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2725  -10.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9821  -10.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9793   -9.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2707   -9.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6854   -9.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3947   -9.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1009   -9.0807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8101   -9.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8101  -10.3026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5185  -10.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2256  -10.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2199   -9.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5109   -9.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9246   -9.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6353   -9.4654    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
M  END

Alternative Forms

1. Parent:

   

   ALA4756990

   ---

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: 229.24

Molecular Weight (Monoisotopic): 229.0964

AlogP: 1.33

#Rotatable Bonds: 4

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: 12.52

CX Basic pKa: 4.21

CX LogP: 2.37

CX LogD: 2.36

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.63

Np Likeness Score: -2.02

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