6-(2-Fluorophenyl)-N,N-bis(pyridin-2-ylmethyl)pyrimidin-4-amine

ID: ALA4590635

PubChem CID: 155567650

Max Phase: Preclinical

Molecular Formula: C22H18FN5

Molecular Weight: 371.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)ncn1

Standard InChI:  InChI=1S/C22H18FN5/c23-20-10-2-1-9-19(20)21-13-22(27-16-26-21)28(14-17-7-3-5-11-24-17)15-18-8-4-6-12-25-18/h1-13,16H,14-15H2

Standard InChI Key:  HKMGBPUXYJCXCB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.1536  -15.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616  -15.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713  -15.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684  -14.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4481  -16.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796  -15.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809  -16.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9867  -15.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738  -17.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1620  -17.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628  -17.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761  -18.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798  -17.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917  -16.7370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992  -17.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1072  -16.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1033  -15.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3952  -15.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416  -14.6968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  8 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4590635

   ---

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: 371.42

Molecular Weight (Monoisotopic): 371.1546

AlogP: 4.28

#Rotatable Bonds: 6

Polar Surface Area: 54.80

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.51

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -1.32

References

1. Camacho-Hernandez GA, Stokes C, Duggan BM, Kaczanowska K, Brandao-Araiza S, Doan L, Papke RL, Taylor P..  (2019)  Synthesis, Pharmacological Characterization, and Structure-Activity Relationships of Noncanonical Selective Agonists for α7 nAChRs.,  62  (22): [PMID:31675224] [10.1021/acs.jmedchem.9b01467]

Source

Source(1):

• Scientific Literature