6-chloro-5-(2-chloro-6-fluorophenyl)-N4-isopropyl-N2-phenylpyrimidine-2,4-diamine

ID: ALA2289494

Chembl Id: CHEMBL2289494

PubChem CID: 58902551

Max Phase: Preclinical

Molecular Formula: C19H17Cl2FN4

Molecular Weight: 391.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Nc1nc(Nc2ccccc2)nc(Cl)c1-c1c(F)cccc1Cl

Standard InChI:  InChI=1S/C19H17Cl2FN4/c1-11(2)23-18-16(15-13(20)9-6-10-14(15)22)17(21)25-19(26-18)24-12-7-4-3-5-8-12/h3-11H,1-2H3,(H2,23,24,25,26)

Standard InChI Key:  ABADREUEDXTCHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289494

   6-chloro-5-(2-chloro-6-fluorophenyl)-2-N-phenyl-4-N-propan-2-ylpyrimidine-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: 391.28

Molecular Weight (Monoisotopic): 390.0814

AlogP: 6.15

#Rotatable Bonds: 5

Polar Surface Area: 49.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.13

CX Basic pKa: 3.61

CX LogP: 6.23

CX LogD: 6.23

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -1.38

References

1. Witschel M, Röhl F, Niggeweg R, Newton T..  (2013)  In search of new herbicidal inhibitors of the non-mevalonate pathway.,  69  (5): [PMID:23471898] [10.1002/ps.3479]

Source

Source(1):

• Scientific Literature