(E)-N4-(4-methoxyphenyl)-6-(4-((tetrahydro-2H-pyran-2-yl)oxy)styryl)pyrimidine-2,4-diamine

ID: ALA2419782

PubChem CID: 72163602

Max Phase: Preclinical

Molecular Formula: C24H26N4O3

Molecular Weight: 418.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2cc(/C=C/c3ccc(OC4CCCCO4)cc3)nc(N)n2)cc1

Standard InChI:  InChI=1S/C24H26N4O3/c1-29-20-13-9-18(10-14-20)26-22-16-19(27-24(25)28-22)8-5-17-6-11-21(12-7-17)31-23-4-2-3-15-30-23/h5-14,16,23H,2-4,15H2,1H3,(H3,25,26,27,28)/b8-5+

Standard InChI Key:  LTMIJQLGRMQRHY-VMPITWQZSA-N

Molfile:  

     RDKit          2D

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   35.5118  -16.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2250  -15.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9364  -16.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6490  -15.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6468  -15.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9259  -14.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2162  -15.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3594  -14.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0758  -15.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2419782

   4-N-(4-methoxyphenyl)-6-[(E)-2-[4-(oxan-2-yloxy)phenyl]ethenyl]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: 418.50

Molecular Weight (Monoisotopic): 418.2005

AlogP: 4.89

#Rotatable Bonds: 7

Polar Surface Area: 91.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.36

CX LogP: 5.09

CX LogD: 5.06

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -0.36

References

1. Suryawanshi SN, Kumar S, Shivahare R, Pandey S, Tiwari A, Gupta S..  (2013)  Design, synthesis and biological evaluation of aryl pyrimidine derivatives as potential leishmanicidal agents.,  23  (18): [PMID:23910597] [10.1016/j.bmcl.2013.06.060]

Source

Source(1):

• Scientific Literature