4-(2-butylpyrrolidin-1-yl)-6-(piperidin-4-yl)pyrimidine

ID: ALA4576715

PubChem CID: 56710749

Max Phase: Preclinical

Molecular Formula: C17H28N4

Molecular Weight: 288.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC1CCCN1c1cc(C2CCNCC2)ncn1

Standard InChI:  InChI=1S/C17H28N4/c1-2-3-5-15-6-4-11-21(15)17-12-16(19-13-20-17)14-7-9-18-10-8-14/h12-15,18H,2-11H2,1H3

Standard InChI Key:  ZRGLGBBMPBFAIJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.5084  -13.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073  -14.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153  -15.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250  -14.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222  -13.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135  -13.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157  -15.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061  -16.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039  -17.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097  -17.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193  -17.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231  -16.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279  -13.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757  -13.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9202  -13.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5089  -12.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7103  -12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1009  -12.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678  -11.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584  -10.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -9.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
  5 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4576715

   4-(2-Butylpyrrolidin-1-yl)-6-piperidin-4-ylpyrimidine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 288.44

Molecular Weight (Monoisotopic): 288.2314

AlogP: 3.10

#Rotatable Bonds: 5

Polar Surface Area: 41.05

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.95

CX LogP: 3.22

CX LogD: 0.75

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.90

Np Likeness Score: -0.52

References

1.  (2017)  Arf6 inhibitors and methods of synthesis and use thereof, 

Source

Source(1):

• Patent Bioactivity Data