4-(3-Methoxyphenyl)-6-(pyridin-3-yl)pyrimidin-2-amine

ID: ALA4763240

PubChem CID: 162660703

Max Phase: Preclinical

Molecular Formula: C16H14N4O

Molecular Weight: 278.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2cc(-c3cccnc3)nc(N)n2)c1

Standard InChI:  InChI=1S/C16H14N4O/c1-21-13-6-2-4-11(8-13)14-9-15(20-16(17)19-14)12-5-3-7-18-10-12/h2-10H,1H3,(H2,17,19,20)

Standard InChI Key:  BSJUIBHZXACOTG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   35.2575  -11.8740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2564  -12.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9644  -13.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6741  -12.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6712  -11.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9626  -11.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5502  -13.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8425  -12.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1350  -13.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1339  -13.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8463  -14.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5509  -13.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3789  -13.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3788  -13.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0864  -14.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7944  -13.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7905  -13.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0824  -12.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4961  -12.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2059  -13.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9602  -10.6479    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
 17 19  1  0
 19 20  1  0
  6 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763240

   ---

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: 278.32

Molecular Weight (Monoisotopic): 278.1168

AlogP: 2.80

#Rotatable Bonds: 3

Polar Surface Area: 73.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.32

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.00

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