5-(4-morpholinopyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine

ID: ALA3601465

PubChem CID: 122184939

Max Phase: Preclinical

Molecular Formula: C14H15N7O

Molecular Weight: 297.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2nc(N3CCOCC3)c3cccn3n2)cn1

Standard InChI:  InChI=1S/C14H15N7O/c15-14-16-8-10(9-17-14)12-18-13(20-4-6-22-7-5-20)11-2-1-3-21(11)19-12/h1-3,8-9H,4-7H2,(H2,15,16,17)

Standard InChI Key:  TZVBVILGONWWGN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    3.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918    5.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    6.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    5.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    3.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -3.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184   -2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -1.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590   -3.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  4 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  2 16  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3601465

   ---

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: 297.32

Molecular Weight (Monoisotopic): 297.1338

AlogP: 0.61

#Rotatable Bonds: 2

Polar Surface Area: 94.46

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.19

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.89

References

1. Dugar S, Hollinger FP, Kuila B, Arora R, Sen S, Mahajan D..  (2015)  Synthesis and evaluation of pyrrolotriazine based molecules as PI3 kinase inhibitors.,  25  (16): [PMID:26112437] [10.1016/j.bmcl.2015.06.007]

Source

Source(1):

• Scientific Literature