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

ID: ALA4537152

PubChem CID: 155548702

Max Phase: Preclinical

Molecular Formula: C28H26N6O2

Molecular Weight: 478.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)ccn1

Standard InChI:  InChI=1S/C28H26N6O2/c1-19-17-20(11-12-29-19)24-18-30-26-25(24)27(36-23-5-3-2-4-6-23)33-28(32-26)31-21-7-9-22(10-8-21)34-13-15-35-16-14-34/h2-12,17-18H,13-16H2,1H3,(H2,30,31,32,33)

Standard InChI Key:  FHRXPDHIUFVHFK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537152

   ---

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: 478.56

Molecular Weight (Monoisotopic): 478.2117

AlogP: 5.70

#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: 12.26

CX Basic pKa: 5.34

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.21

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