2-(2-Aminopyrimidin-5-yl)-4-morpholino-Nphenylquinazolin-8-amine

ID: ALA3770985

Chembl Id: CHEMBL3770985

PubChem CID: 127029339

Max Phase: Preclinical

Molecular Formula: C22H21N7O

Molecular Weight: 399.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4ccccc4)c3n2)cn1

Standard InChI:  InChI=1S/C22H21N7O/c23-22-24-13-15(14-25-22)20-27-19-17(21(28-20)29-9-11-30-12-10-29)7-4-8-18(19)26-16-5-2-1-3-6-16/h1-8,13-14,26H,9-12H2,(H2,23,24,25)

Standard InChI Key:  OWTXVBJDNOTNLU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3770985

   ---

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: 399.46

Molecular Weight (Monoisotopic): 399.1808

AlogP: 3.25

#Rotatable Bonds: 4

Polar Surface Area: 102.08

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.85

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -1.43

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