US9321760, 75

ID: ALA3985746

PubChem CID: 89444953

Max Phase: Preclinical

Molecular Formula: C26H30F2N6

Molecular Weight: 464.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc(N2CCN(C(CN3CCCC3)c3ccc(F)cc3)CC2)c1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C26H30F2N6/c27-21-7-3-19(4-8-21)23(17-32-11-1-2-12-32)33-13-15-34(16-14-33)26-24(25(29)30-18-31-26)20-5-9-22(28)10-6-20/h3-10,18,23H,1-2,11-17H2,(H2,29,30,31)

Standard InChI Key:  GGRDNSPVEJQBBQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  6 27  2  0
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 31 32  1  0
 31 33  1  0
 33 34  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3985746

   5-(4-Fluorophenyl)-6-[4-[1-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-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: 464.56

Molecular Weight (Monoisotopic): 464.2500

AlogP: 3.96

#Rotatable Bonds: 6

Polar Surface Area: 61.52

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.88

CX LogP: 4.51

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.60

Np Likeness Score: -1.14

References

1.  (2016)  Aminopyrimidine derivatives for use as modulators of kinase activity, 

Source

Source(1):

• BindingDB Database