4,6-Bis(Pyridin-3-yl)pyrimidin-2-amine

ID: ALA4764272

PubChem CID: 162662187

Max Phase: Preclinical

Molecular Formula: C14H11N5

Molecular Weight: 249.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(-c2cccnc2)cc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C14H11N5/c15-14-18-12(10-3-1-5-16-8-10)7-13(19-14)11-4-2-6-17-9-11/h1-9H,(H2,15,18,19)

Standard InChI Key:  JFDXJKARUZFJCL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   11.0802  -11.8121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0790  -12.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7871  -13.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968  -12.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939  -11.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7853  -11.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3729  -13.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6652  -12.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9577  -13.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9566  -13.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6690  -14.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3736  -13.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016  -13.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2015  -13.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9091  -14.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6171  -13.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6132  -13.0324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051  -12.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7829  -10.5860    0.0000 N   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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 13  1  0
  6 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764272

   ---

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: 249.28

Molecular Weight (Monoisotopic): 249.1014

AlogP: 2.18

#Rotatable Bonds: 2

Polar Surface Area: 77.58

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.58

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -0.86

References

1. Robinson WJ,Taylor AE,Lauga-Cami S,Weaver GW,Arroo RRJ,Kaiser M,Gul S,Kuzikov M,Ellinger B,Singh K,Schirmeister T,Botana A,Eurtivong C,Bhambra AS.  (2021)  The discovery of novel antitrypanosomal 4-phenyl-6-(pyridin-3-yl)pyrimidines.,  209  [PMID:33070078] [10.1016/j.ejmech.2020.112871]

Source

Source(1):

• Scientific Literature