5-(6-(methylamino)pyridin-2-yl)-N-(4-morpholinophenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

ID: ALA4526033

PubChem CID: 155543350

Max Phase: Preclinical

Molecular Formula: C28H27N7O2

Molecular Weight: 493.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1cccc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)n1

Standard InChI:  InChI=1S/C28H27N7O2/c1-29-24-9-5-8-23(32-24)22-18-30-26-25(22)27(37-21-6-3-2-4-7-21)34-28(33-26)31-19-10-12-20(13-11-19)35-14-16-36-17-15-35/h2-13,18H,14-17H2,1H3,(H,29,32)(H2,30,31,33,34)

Standard InChI Key:  QNIIEQKQSNMWMP-UHFFFAOYSA-N

Molfile:  

 
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   39.3282  -28.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4526033

   ---

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: 493.57

Molecular Weight (Monoisotopic): 493.2226

AlogP: 5.43

#Rotatable Bonds: 7

Polar Surface Area: 100.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.24

CX Basic pKa: 6.41

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -1.19

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