4-(2-(4-(4-fluorobenzyl)piperazin-1-yl)ethyl)-2-methyl-6-(thiophen-2-yl)pyrimidine

ID: ALA4513851

PubChem CID: 155539164

Max Phase: Preclinical

Molecular Formula: C22H25FN4S

Molecular Weight: 396.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(CCN2CCN(Cc3ccc(F)cc3)CC2)cc(-c2cccs2)n1

Standard InChI:  InChI=1S/C22H25FN4S/c1-17-24-20(15-21(25-17)22-3-2-14-28-22)8-9-26-10-12-27(13-11-26)16-18-4-6-19(23)7-5-18/h2-7,14-15H,8-13,16H2,1H3

Standard InChI Key:  YMMYIOZWUGPBMW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513851

   ---

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: 396.54

Molecular Weight (Monoisotopic): 396.1784

AlogP: 4.01

#Rotatable Bonds: 6

Polar Surface Area: 32.26

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.43

CX LogP: 4.22

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -2.05

References

1. Fang Z, Zheng S, Chan KF, Yuan W, Guo Q, Wu W, Lui HK, Lu Y, Leung YC, Chan TH, Wong KY, Sun N..  (2019)  Design, synthesis and antibacterial evaluation of 2,4-disubstituted-6-thiophenyl-pyrimidines.,  161  [PMID:30347327] [10.1016/j.ejmech.2018.10.039]

Source

Source(1):

• Scientific Literature