5-[2-cyclopropyl-6-[3-(oxetan-3-yl)-3-azabicyclo[3.3.1]nonan-7-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

ID: ALA3733108

PubChem CID: 117688861

Max Phase: Preclinical

Molecular Formula: C24H29F2N5O2

Molecular Weight: 457.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2cc(C3CC4CC(C3)CN(C3COC3)C4)nc(C3CC3)n2)cc1OC(F)F

Standard InChI:  InChI=1S/C24H29F2N5O2/c25-24(26)33-21-6-17(8-28-22(21)27)20-7-19(29-23(30-20)15-1-2-15)16-4-13-3-14(5-16)10-31(9-13)18-11-32-12-18/h6-8,13-16,18,24H,1-5,9-12H2,(H2,27,28)

Standard InChI Key:  FSXCTOOYHGALQD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3733108

   5-[2-Cyclopropyl-6-[3-(oxetan-3-yl)-3-azabicyclo[3.3.1]nonan-7-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 457.53

Molecular Weight (Monoisotopic): 457.2289

AlogP: 3.81

#Rotatable Bonds: 6

Polar Surface Area: 86.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.90

CX LogP: 3.64

CX LogD: 3.02

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.71

Np Likeness Score: -0.74

References

1.  (2014)  Biheteroaryl compounds and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data