N4-(3,4-dimethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine

ID: ALA5220686

Cas Number: 701224-63-7

PubChem CID: 1214345

Max Phase: Preclinical

Molecular Formula: C23H29N7O

Molecular Weight: 419.53

Names and Identifiers

Canonical SMILES:  COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)c1

Standard InChI:  InChI=1S/C23H29N7O/c1-16-7-8-18(13-17(16)2)25-23-27-21(26-22(24)28-23)15-29-9-11-30(12-10-29)19-5-4-6-20(14-19)31-3/h4-8,13-14H,9-12,15H2,1-3H3,(H3,24,25,26,27,28)

Standard InChI Key:  STKSULQULJWEMU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.7192   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0046   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -2.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8568   -1.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -0.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027    2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0
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  7 18  1  0
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 26 25  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 24 29  1  0
 28 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5220686

   N-(3,4-dimethylphenyl)-6-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}-1,3,5-triazine-2,4-diamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 419.53

Molecular Weight (Monoisotopic): 419.2434

AlogP: 3.15

#Rotatable Bonds: 6

Polar Surface Area: 92.43

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.16

CX Basic pKa: 5.74

CX LogP: 4.60

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -1.99

References

1. Shahari MSB, Dolzhenko AV..  (2022)  A closer look at N²,6-substituted 1,3,5-triazine-2,4-diamines: Advances in synthesis and biological activities.,  241  [PMID:35981459] [10.1016/j.ejmech.2022.114645]

Source

Source(1):

• Scientific Literature