N2-Cyclohexyl-N4-(2-dimethylaminoethyl)-6-methylpyrimidine-2,4-diamine

ID: ALA4064353

PubChem CID: 112910508

Max Phase: Preclinical

Molecular Formula: C15H27N5

Molecular Weight: 277.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NCCN(C)C)nc(NC2CCCCC2)n1

Standard InChI:  InChI=1S/C15H27N5/c1-12-11-14(16-9-10-20(2)3)19-15(17-12)18-13-7-5-4-6-8-13/h11,13H,4-10H2,1-3H3,(H2,16,17,18,19)

Standard InChI Key:  MMOXJTHENHXEFL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.2230  -10.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9215  -10.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9009   -9.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1859   -9.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4874   -9.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039  -10.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2435  -11.7374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994   -9.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7683   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830   -8.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2773   -8.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2609   -7.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9594   -6.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5418   -6.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9585  -12.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9791  -12.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6940  -13.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3925  -12.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3761  -12.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6570  -11.7039    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  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  3  8  1  0
  5  9  1  0
 10 11  1  0
 12 13  1  0
 12 14  1  0
 11 12  1  0
  8 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
  7 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4064353

   2-N-cyclohexyl-4-N-[2-(dimethylamino)ethyl]-6-methylpyrimidine-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: 277.42

Molecular Weight (Monoisotopic): 277.2266

AlogP: 2.50

#Rotatable Bonds: 6

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: 2.22

CX LogD: 0.26

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: -1.56

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