N-(4-morpholinophenyl)-4-phenoxy-5-(pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

ID: ALA4546936

PubChem CID: 155552682

Max Phase: Preclinical

Molecular Formula: C27H24N6O2

Molecular Weight: 464.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccncc4)c23)cc1

Standard InChI:  InChI=1S/C27H24N6O2/c1-2-4-22(5-3-1)35-26-24-23(19-10-12-28-13-11-19)18-29-25(24)31-27(32-26)30-20-6-8-21(9-7-20)33-14-16-34-17-15-33/h1-13,18H,14-17H2,(H2,29,30,31,32)

Standard InChI Key:  SFZCOBFSRLCANY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4546936

   ---

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: 464.53

Molecular Weight (Monoisotopic): 464.1961

AlogP: 5.39

#Rotatable Bonds: 6

Polar Surface Area: 88.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.25

CX Basic pKa: 4.90

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.23

References

1. Tang G, Liu L, Wang X, Pan Z..  (2019)  Discovery of 7H-pyrrolo[2,3-d]pyrimidine derivatives as selective covalent irreversible inhibitors of interleukin-2-inducible T-cell kinase (Itk).,  173  [PMID:30999237] [10.1016/j.ejmech.2019.03.055]

Source

Source(1):

• Scientific Literature