N4-(2-Dimethylaminoethyl)-N2-hexyl-6-methylpyrimidine-2,4-diamine

ID: ALA4064810

PubChem CID: 137637881

Max Phase: Preclinical

Molecular Formula: C15H29N5

Molecular Weight: 279.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCNc1nc(C)cc(NCCN(C)C)n1

Standard InChI:  InChI=1S/C15H29N5/c1-5-6-7-8-9-17-15-18-13(2)12-14(19-15)16-10-11-20(3)4/h12H,5-11H2,1-4H3,(H2,16,17,18,19)

Standard InChI Key:  ZWDVYAZGJHLPNO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    9.7472   -7.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4540   -7.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536   -8.4269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1604   -8.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1559   -9.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4445  -10.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4441  -10.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7287  -11.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7282  -12.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169  -12.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0124  -13.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8718   -8.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8763   -7.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5877   -7.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2945   -7.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2899   -8.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0009   -8.8510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9963   -9.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7122   -8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1654   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  4 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 13 20  2  0
  2 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4064810

   ---

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: 279.43

Molecular Weight (Monoisotopic): 279.2423

AlogP: 2.75

#Rotatable Bonds: 10

Polar Surface Area: 53.08

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.84

CX LogP: 2.63

CX LogD: 0.65

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.65

Np Likeness Score: -1.38

References

1. Odell LR, Abdel-Hamid MK, Hill TA, Chau N, Young KA, Deane FM, Sakoff JA, Andersson S, Daniel JA, Robinson PJ, McCluskey A..  (2017)  Pyrimidine-Based Inhibitors of Dynamin I GTPase Activity: Competitive Inhibition at the Pleckstrin Homology Domain.,  60  (1): [PMID:27997171] [10.1021/acs.jmedchem.6b01422]

Source

Source(1):

• Scientific Literature