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

ID: ALA3729832

PubChem CID: 117688835

Max Phase: Preclinical

Molecular Formula: C24H31F2N5O2

Molecular Weight: 459.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCN1CC2CC(CC(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)C2)C1

Standard InChI:  InChI=1S/C24H31F2N5O2/c1-32-5-4-31-12-14-6-15(13-31)8-17(7-14)19-10-20(30-23(29-19)16-2-3-16)18-9-21(33-24(25)26)22(27)28-11-18/h9-11,14-17,24H,2-8,12-13H2,1H3,(H2,27,28)

Standard InChI Key:  IXEVUIXPSMLDHZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3729832

   5-[2-Cyclopropyl-6-[3-(2-methoxyethyl)-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: 459.54

Molecular Weight (Monoisotopic): 459.2446

AlogP: 4.06

#Rotatable Bonds: 8

Polar Surface Area: 86.39

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.46

CX LogP: 3.75

CX LogD: 1.70

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.64

Np Likeness Score: -1.13

References

1.  (2014)  Biheteroaryl compounds and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data