SID29218102

ID: ALA1599136

PubChem CID: 672046

Max Phase: Preclinical

Molecular Formula: C10H14N6O

Molecular Weight: 234.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNc1nc(C#N)nc(N2CCOCC2)n1

Standard InChI:  InChI=1S/C10H14N6O/c1-2-12-9-13-8(7-11)14-10(15-9)16-3-5-17-6-4-16/h2-6H2,1H3,(H,12,13,14,15)

Standard InChI Key:  SCBMRBDKLIHWNJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4623   -1.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    0.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768    1.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    1.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    2.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    2.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    3.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768    2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 15  1  0
  2  8  1  0
  2 11  1  0
  2 12  1  0
  3  8  1  0
  3  9  2  0
  4  8  2  0
  4 10  1  0
  5  9  1  0
  5 10  2  0
  6  9  1  0
  6 16  1  0
  7 13  3  0
 10 13  1  0
 11 14  1  0
 12 15  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1599136

   4-(Ethylamino)-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile

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: 234.26

Molecular Weight (Monoisotopic): 234.1229

AlogP: 0.01

#Rotatable Bonds: 3

Polar Surface Area: 86.96

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.82

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -1.88

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays