4-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)-N-(4-(trifluoromethyl)phenyl)piperazine-1-carboxamide

ID: ALA4474522

PubChem CID: 155537141

Max Phase: Preclinical

Molecular Formula: C26H28F3N7O2

Molecular Weight: 527.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1

Standard InChI:  InChI=1S/C26H28F3N7O2/c27-26(28,29)19-1-3-21(4-2-19)32-25(37)36-13-11-35(12-14-36)23-9-10-30-24(33-23)31-20-5-7-22(8-6-20)34-15-17-38-18-16-34/h1-10H,11-18H2,(H,32,37)(H,30,31,33)

Standard InChI Key:  BOUSFRWZRKLHPH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474522

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 527.55

Molecular Weight (Monoisotopic): 527.2257

AlogP: 4.43

#Rotatable Bonds: 5

Polar Surface Area: 85.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.35

CX Basic pKa: 5.70

CX LogP: 4.62

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.51

Np Likeness Score: -1.97

References

1. Li Y, Ye T, Xu L, Dong Y, Luo Y, Wang C, Han Y, Chen K, Qin M, Liu Y, Zhao Y..  (2019)  Discovery of 4-piperazinyl-2-aminopyrimidine derivatives as dual inhibitors of JAK2 and FLT3.,  181  [PMID:31408808] [10.1016/j.ejmech.2019.111590]

Source

Source(1):

• Scientific Literature