2-Chloro-4-isopropylamino-6-(2-chloro-5-pyridylmethylamino)-1,3,5-triazine

ID: ALA2228789

Chembl Id: CHEMBL2228789

PubChem CID: 56654219

Max Phase: Preclinical

Molecular Formula: C12H14Cl2N6

Molecular Weight: 313.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Nc1nc(Cl)nc(NCc2ccc(Cl)nc2)n1

Standard InChI:  InChI=1S/C12H14Cl2N6/c1-7(2)17-12-19-10(14)18-11(20-12)16-6-8-3-4-9(13)15-5-8/h3-5,7H,6H2,1-2H3,(H2,16,17,18,19,20)

Standard InChI Key:  PWSHWERTQOCDRK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2228789

   6-chloro-4-N-[(6-chloropyridin-3-yl)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: 313.19

Molecular Weight (Monoisotopic): 312.0657

AlogP: 3.01

#Rotatable Bonds: 5

Polar Surface Area: 75.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.76

CX Basic pKa: 4.15

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -1.38

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