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

ID: ALA5267419

Chembl Id: CHEMBL5267419

Max Phase: Preclinical

Molecular Formula: C15H15N7O2

Molecular Weight: 325.33

Names and Identifiers

Canonical SMILES:  CCOc1cc(N)n2nc(Nc3cc(OC)ccn3)c(C#N)c2n1

Standard InChI:  InChI=1S/C15H15N7O2/c1-3-24-13-7-11(17)22-15(20-13)10(8-16)14(21-22)19-12-6-9(23-2)4-5-18-12/h4-7H,3,17H2,1-2H3,(H,18,19,21)

Standard InChI Key:  PSVVFOKDFJMUAF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267419

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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: 325.33

Molecular Weight (Monoisotopic): 325.1287

AlogP: 1.73

#Rotatable Bonds: 5

Polar Surface Area: 123.38

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.67

CX Basic pKa: 4.71

CX LogP: 1.82

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.52

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