4-[7-[1-(3,3-Dimethylbutyl)piperidin-4-yl)-2-(4-fluorophenyl) imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine

ID: ALA496982

PubChem CID: 24887644

Max Phase: Preclinical

Molecular Formula: C28H33FN6

Molecular Weight: 472.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)CCN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1

Standard InChI:  InChI=1S/C28H33FN6/c1-28(2,3)12-17-34-14-9-19(10-15-34)21-11-16-35-24(18-21)33-25(20-4-6-22(29)7-5-20)26(35)23-8-13-31-27(30)32-23/h4-8,11,13,16,18-19H,9-10,12,14-15,17H2,1-3H3,(H2,30,31,32)

Standard InChI Key:  RTEOZPBJDCKYIE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -4.0654   -6.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -6.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -6.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2530   -5.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -6.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -6.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -5.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -4.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -5.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -5.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -6.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -5.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211   -6.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -5.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 16  1  0
  3  4  2  0
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  5  6  2  0
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  6  1  1  0
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  1  2  2  0
 24 29  1  0
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 27 28  1  0
 28 29  1  0
 21 24  1  0
 13 14  1  0
 27 30  1  0
  4  7  1  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 32 33  1  0
  8 10  1  0
 32 34  1  0
  7  8  2  0
 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA496982

   4-[7-[1-(3,3-Dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-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: 472.61

Molecular Weight (Monoisotopic): 472.2751

AlogP: 5.80

#Rotatable Bonds: 5

Polar Surface Area: 72.34

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.11

CX LogP: 5.21

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.15

References

1. Scribner A, Dennis R, Lee S, Ouvry G, Perrey D, Fisher M, Wyvratt M, Leavitt P, Liberator P, Gurnett A, Brown C, Mathew J, Thompson D, Schmatz D, Biftu T..  (2008)  Synthesis and biological activity of imidazopyridine anticoccidial agents: Part II.,  43  (6): [PMID:17981367] [10.1016/j.ejmech.2007.09.013]

Source

Source(1):

• Scientific Literature