2-(2-Aminopyrimidin-5-yl)-N-(3-chlorophenyl)-4-morpholinoquinazolin-8-amine

ID: ALA3770928

Chembl Id: CHEMBL3770928

PubChem CID: 127029333

Max Phase: Preclinical

Molecular Formula: C22H20ClN7O

Molecular Weight: 433.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4cccc(Cl)c4)c3n2)cn1

Standard InChI:  InChI=1S/C22H20ClN7O/c23-15-3-1-4-16(11-15)27-18-6-2-5-17-19(18)28-20(14-12-25-22(24)26-13-14)29-21(17)30-7-9-31-10-8-30/h1-6,11-13,27H,7-10H2,(H2,24,25,26)

Standard InChI Key:  XYDQDGWKKMZIDL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3770928

   ---

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: 433.90

Molecular Weight (Monoisotopic): 433.1418

AlogP: 3.90

#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: 4.06

CX LogD: 4.06

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.65

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