SID103905609

ID: ALA1994214

PubChem CID: 49831027

Max Phase: Preclinical

Molecular Formula: C21H27F3N4

Molecular Weight: 392.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNc1nc(C)c(C=CC(C)(C)c2ccc(C(F)(F)F)cc2)c(NCC)n1

Standard InChI:  InChI=1S/C21H27F3N4/c1-6-25-18-17(14(3)27-19(28-18)26-7-2)12-13-20(4,5)15-8-10-16(11-9-15)21(22,23)24/h8-13H,6-7H2,1-5H3,(H2,25,26,27,28)

Standard InChI Key:  GALJJIOKQTWZKF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.1434  -11.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684  -10.3125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184  -10.3125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  2 17  1  0
  3 17  1  0
  4 11  2  0
  4 16  1  0
  5 12  1  0
  5 16  2  0
  6 11  1  0
  6 25  1  0
  7 16  1  0
  7 26  1  0
  8 10  1  0
 14  8  1  0
  8 22  1  0
  8 23  1  0
  9 11  1  0
  9 12  2  0
  9 15  1  0
 10 18  2  0
 10 19  1  0
 12 24  1  0
 13 17  1  0
 13 20  2  0
 13 21  1  0
 14 15  2  3
 18 20  1  0
 19 21  2  0
 25 27  1  0
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1994214

   2-N,4-N-diethyl-6-methyl-5-[3-methyl-3-[4-(trifluoromethyl)phenyl]but-1-enyl]pyrimidine-2,4-diamine

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: 392.47

Molecular Weight (Monoisotopic): 392.2188

AlogP: 5.66

#Rotatable Bonds: 7

Polar Surface Area: 49.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.76

CX LogP: 5.28

CX LogD: 4.78

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -0.59

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays