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

ID: ALA5219347

Chembl Id: CHEMBL5219347

PubChem CID: 3163547

Max Phase: Preclinical

Molecular Formula: C21H24FN7O

Molecular Weight: 409.47

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4F)CC3)n2)cc1

Standard InChI:  InChI=1S/C21H24FN7O/c1-30-16-8-6-15(7-9-16)24-21-26-19(25-20(23)27-21)14-28-10-12-29(13-11-28)18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H3,23,24,25,26,27)

Standard InChI Key:  UHNUMVMPDKNPFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219347

   6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-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: 409.47

Molecular Weight (Monoisotopic): 409.2026

AlogP: 2.67

#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: 13.65

CX Basic pKa: 5.52

CX LogP: 3.75

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -1.97

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