2-(2-Aminopyrimidin-5-yl)-4-morpholino-N-(pyridin-4-yl)quinazolin-8-amine

ID: ALA3770944

Chembl Id: CHEMBL3770944

PubChem CID: 127029600

Max Phase: Preclinical

Molecular Formula: C21H20N8O

Molecular Weight: 400.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4ccncc4)c3n2)cn1

Standard InChI:  InChI=1S/C21H20N8O/c22-21-24-12-14(13-25-21)19-27-18-16(20(28-19)29-8-10-30-11-9-29)2-1-3-17(18)26-15-4-6-23-7-5-15/h1-7,12-13H,8-11H2,(H,23,26)(H2,22,24,25)

Standard InChI Key:  RPGKDBMDPGECKN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3770944

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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: 400.45

Molecular Weight (Monoisotopic): 400.1760

AlogP: 2.64

#Rotatable Bonds: 4

Polar Surface Area: 114.97

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.91

CX LogP: 2.26

CX LogD: 1.75

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.54

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