7-ethoxy-2-((4-methoxypyridin-2-yl)amino)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

ID: ALA5266517

Chembl Id: CHEMBL5266517

Max Phase: Preclinical

Molecular Formula: C16H16N6O2

Molecular Weight: 324.34

Names and Identifiers

Canonical SMILES:  CCOc1cc(C)nc2c(C#N)c(Nc3cc(OC)ccn3)nn12

Standard InChI:  InChI=1S/C16H16N6O2/c1-4-24-14-7-10(2)19-16-12(9-17)15(21-22(14)16)20-13-8-11(23-3)5-6-18-13/h5-8H,4H2,1-3H3,(H,18,20,21)

Standard InChI Key:  KYOSHYZHJHZGQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266517

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 324.34

Molecular Weight (Monoisotopic): 324.1335

AlogP: 2.46

#Rotatable Bonds: 5

Polar Surface Area: 97.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.67

CX Basic pKa: 4.71

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -1.50

References

1. Hammouda MM, Gaffer HE, Elattar KM..  (2022)  Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold.,  13  (10.0): [PMID:36325400] [10.1039/d2md00192f]

Source

Source(1):

• Scientific Literature