4-(4-Chlorophenyl)-6-(3-methoxypiperidin-1-yl)-N-(3-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)pyrimidin-2-amine

ID: ALA4576024

Chembl Id: CHEMBL4576024

PubChem CID: 72194688

Max Phase: Preclinical

Molecular Formula: C29H37ClN6O2

Molecular Weight: 537.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC1CCCN(c2cc(-c3ccc(Cl)cc3)nc(Nc3cccc(OCCN4CCN(C)CC4)c3)n2)C1

Standard InChI:  InChI=1S/C29H37ClN6O2/c1-34-13-15-35(16-14-34)17-18-38-25-6-3-5-24(19-25)31-29-32-27(22-8-10-23(30)11-9-22)20-28(33-29)36-12-4-7-26(21-36)37-2/h3,5-6,8-11,19-20,26H,4,7,12-18,21H2,1-2H3,(H,31,32,33)

Standard InChI Key:  POUXZBWKEWMAAE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4576024

   4-(4-chlorophenyl)-6-(3-methoxypiperidin-1-yl)-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 537.11

Molecular Weight (Monoisotopic): 536.2667

AlogP: 4.78

#Rotatable Bonds: 9

Polar Surface Area: 65.99

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.04

CX Basic pKa: 7.86

CX LogP: 5.63

CX LogD: 5.04

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.42

Np Likeness Score: -1.65

References

1. Lee S, Kim DG, Kim K, Kim T, Lim S, Kong H, Kim S, Suh YG..  (2020)  2-Aminophenylpyrimidines as Novel Inhibitors of Aminoacyl-tRNA Synthetase Interacting Multifunctional Protein 2 (AIMP2)-DX2 for Lung Cancer Treatment.,  63  (8): [PMID:32208684] [10.1021/acs.jmedchem.9b01765]

Source

Source(1):

• Scientific Literature