2,6-difluoro-4-(7-(4-morpholinophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)phenol

ID: ALA4857399

PubChem CID: 164613064

Max Phase: Preclinical

Molecular Formula: C22H19F2N5O2

Molecular Weight: 423.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1c(F)cc(Nc2ncc3ccn(-c4ccc(N5CCOCC5)cc4)c3n2)cc1F

Standard InChI:  InChI=1S/C22H19F2N5O2/c23-18-11-15(12-19(24)20(18)30)26-22-25-13-14-5-6-29(21(14)27-22)17-3-1-16(2-4-17)28-7-9-31-10-8-28/h1-6,11-13,30H,7-10H2,(H,25,26,27)

Standard InChI Key:  CACKGVOWAJCUIK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.1998   -2.8320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764   -3.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6352   -5.3072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3389   -7.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8896   -6.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6299   -6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5972   -8.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463   -8.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3017   -9.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1086   -9.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4857399

   ---

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: 423.42

Molecular Weight (Monoisotopic): 423.1507

AlogP: 3.98

#Rotatable Bonds: 4

Polar Surface Area: 75.44

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.28

CX Basic pKa: 3.93

CX LogP: 4.39

CX LogD: 4.33

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -1.40

References

1. Casalvieri KA, Matheson CJ, Warfield BM, Backos DS, Reigan P..  (2021)  N-Substituted pyrrolopyrimidines and purines as p90 ribosomal S6 protein kinase-2 (RSK2) inhibitors.,  41  [PMID:34034149] [10.1016/j.bmc.2021.116220]

Source

Source(1):

• Scientific Literature