2-Chloro-4-isopropylamino-6-(p-fluorobenzylamino)-1,3,5-triazine

ID: ALA2228787

Chembl Id: CHEMBL2228787

PubChem CID: 56654218

Max Phase: Preclinical

Molecular Formula: C13H15ClFN5

Molecular Weight: 295.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Nc1nc(Cl)nc(NCc2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C13H15ClFN5/c1-8(2)17-13-19-11(14)18-12(20-13)16-7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H2,16,17,18,19,20)

Standard InChI Key:  ODGFTFDGWXJIJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2228787

   6-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 295.75

Molecular Weight (Monoisotopic): 295.1000

AlogP: 3.10

#Rotatable Bonds: 5

Polar Surface Area: 62.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.80

CX Basic pKa: 4.15

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -1.43

References

1. Zhao H, Liu Y, Cui Z, Beattie D, Gu Y, Wang Q..  (2011)  Design, synthesis, and biological activities of arylmethylamine substituted chlorotriazine and methylthiotriazine compounds.,  59  (21): [PMID:21970768] [10.1021/jf203383s]

Source

Source(1):

• Scientific Literature