2-(6-Amino-4-(trifluoromethyl)pyridin-3-yl)-4-morpholinoquinazolin-7-amine

ID: ALA3770661

Chembl Id: CHEMBL3770661

PubChem CID: 127029605

Max Phase: Preclinical

Molecular Formula: C18H17F3N6O

Molecular Weight: 390.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nc2c1

Standard InChI:  InChI=1S/C18H17F3N6O/c19-18(20,21)13-8-15(23)24-9-12(13)16-25-14-7-10(22)1-2-11(14)17(26-16)27-3-5-28-6-4-27/h1-2,7-9H,3-6,22H2,(H2,23,24)

Standard InChI Key:  FQUBULOVCVRJCB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3770661

   ---

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: 390.37

Molecular Weight (Monoisotopic): 390.1416

AlogP: 2.71

#Rotatable Bonds: 2

Polar Surface Area: 103.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.27

CX LogP: 3.03

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -1.14

References

1. Peng W, Tu ZC, Long ZJ, Liu Q, Lu G..  (2016)  Discovery of 2-(2-aminopyrimidin-5-yl)-4-morpholino-N-(pyridin-3-yl)quinazolin-7-amines as novel PI3K/mTOR inhibitors and anticancer agents.,  108  [PMID:26731167] [10.1016/j.ejmech.2015.11.038]

Source

Source(1):

• Scientific Literature