4-(4-(2-Cyclohexylethoxy)phenyl)-N-(3-(2-(diethylamino)ethoxy)-phenyl)-6-methylpyrimidin-2-amine

ID: ALA2179067

Chembl Id: CHEMBL2179067

PubChem CID: 71459101

Max Phase: Preclinical

Molecular Formula: C31H42N4O2

Molecular Weight: 502.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCOc1cccc(Nc2nc(C)cc(-c3ccc(OCCC4CCCCC4)cc3)n2)c1

Standard InChI:  InChI=1S/C31H42N4O2/c1-4-35(5-2)19-21-37-29-13-9-12-27(23-29)33-31-32-24(3)22-30(34-31)26-14-16-28(17-15-26)36-20-18-25-10-7-6-8-11-25/h9,12-17,22-23,25H,4-8,10-11,18-21H2,1-3H3,(H,32,33,34)

Standard InChI Key:  KXHQXABLTUZEMM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2179067

   4-[4-(2-cyclohexylethoxy)phenyl]-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine

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: 502.70

Molecular Weight (Monoisotopic): 502.3308

AlogP: 7.27

#Rotatable Bonds: 13

Polar Surface Area: 59.51

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.04

CX Basic pKa: 9.32

CX LogP: 7.23

CX LogD: 5.31

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.32

References

1. Han YT, Choi GI, Son D, Kim NJ, Yun H, Lee S, Chang DJ, Hong HS, Kim H, Ha HJ, Kim YH, Park HJ, Lee J, Suh YG..  (2012)  Ligand-based design, synthesis, and biological evaluation of 2-aminopyrimidines, a novel series of receptor for advanced glycation end products (RAGE) inhibitors.,  55  (21): [PMID:22742537] [10.1021/jm300172z]

Source

Source(1):

• Scientific Literature