6-[4-(3-Trifluorophenyl)piperazin-1-yl]-9H-purine

ID: ALA3355391

Chembl Id: CHEMBL3355391

PubChem CID: 118720797

Max Phase: Preclinical

Molecular Formula: C16H15F3N6

Molecular Weight: 348.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(N2CCN(c3ncnc4[nH]cnc34)CC2)cc1

Standard InChI:  InChI=1S/C16H15F3N6/c17-16(18,19)11-1-3-12(4-2-11)24-5-7-25(8-6-24)15-13-14(21-9-20-13)22-10-23-15/h1-4,9-10H,5-8H2,(H,20,21,22,23)

Standard InChI Key:  QWRNNQOCHGOFJK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3355391

   ---

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: 348.33

Molecular Weight (Monoisotopic): 348.1310

AlogP: 2.70

#Rotatable Bonds: 2

Polar Surface Area: 60.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.84

CX Basic pKa: 3.89

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.48

References

1. Demir Z, Guven EB, Ozbey S, Kazak C, Atalay RC, Tuncbilek M..  (2015)  Synthesis of novel substituted purine derivatives and identification of the cell death mechanism.,  89  [PMID:25462277] [10.1016/j.ejmech.2014.10.080]

Source

Source(1):

• Scientific Literature