6-(2-Methoxyphenyl)-N,N-bis(pyridin2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine

ID: ALA4583746

PubChem CID: 155565793

Max Phase: Preclinical

Molecular Formula: C24H20F3N5O

Molecular Weight: 451.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(C(F)(F)F)n1

Standard InChI:  InChI=1S/C24H20F3N5O/c1-33-21-11-3-2-10-19(21)20-14-22(31-23(30-20)24(25,26)27)32(15-17-8-4-6-12-28-17)16-18-9-5-7-13-29-18/h2-14H,15-16H2,1H3

Standard InChI Key:  XBAKOSLCHFYXQV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.3366  -16.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0447  -16.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7543  -16.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7515  -15.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6286  -16.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228  -16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153  -16.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2142  -17.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9266  -17.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4627  -16.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0516  -17.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450  -17.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3459  -18.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0592  -18.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7629  -18.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8748  -17.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5823  -17.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2903  -17.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2864  -16.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5783  -16.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9247  -15.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179  -14.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0405  -14.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7469  -13.6463    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3315  -13.6506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0326  -13.2360    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  6 30  1  0
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 30 32  1  0
 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4583746

   ---

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: 451.45

Molecular Weight (Monoisotopic): 451.1620

AlogP: 5.17

#Rotatable Bonds: 7

Polar Surface Area: 64.03

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.44

CX LogP: 5.60

CX LogD: 5.60

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -1.16

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