Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:18:15 UTC

Update Date

2021-09-24 20:18:16 UTC

HMDB ID

HMDB0304865

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Selpercatinib

Description

6-(2-hydroxy-2-methylpropoxy)-4-(6-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring. Based on a literature review very few articles have been published on 6-(2-hydroxy-2-methylpropoxy)-4-(6-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309242122192D          

 39 44  0  0  0  0            999 V2000
   -2.9396   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -2.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -2.8651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -5.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -5.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -5.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -5.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729   -5.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -5.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -3.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1979   -2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6104   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124   -3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835   -2.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479   -5.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029   -6.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680   -6.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -6.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -7.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229   -5.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 23 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  3  0  0  0  0
 34 37  2  0  0  0  0
 21 37  1  0  0  0  0
 31 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  2  0  0  0  0
  3 39  1  0  0  0  0
M  END

HMDB0304865
     RDKit          3D
Selpercatinib
 70 75  0  0  0  0  0  0  0  0999 V2000
   11.3080    0.5080    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723    1.3458    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2798    0.9637    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277    1.7631   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    1.3802   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    0.2028   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -0.2318   -1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387    0.2209   -0.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    1.6146   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    1.5748    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    0.0962    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -0.1678    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.5973    0.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.2077    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -0.9722    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.2914    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -0.4358   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -0.7076   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432   -0.8571    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256   -1.0527    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411   -1.1976    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7402   -1.3570    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166   -0.2720    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0961   -0.0071   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458   -0.7249    2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3163    0.8882    2.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -1.0759   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -0.9264   -2.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910   -0.9466   -3.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   -0.7812   -3.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405   -0.6483   -3.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.4855   -3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.3700   -3.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -0.7417   -1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.7339   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909    1.0261   -0.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    1.7881   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -0.5582    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7680   -0.1852    0.4636 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2870    0.2949    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889   -0.4564    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5131    1.0013    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    2.6888   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    2.0329   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -1.3636   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    0.0794   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765    2.3241   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    2.1056    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    1.9107    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -0.5738    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -1.2462    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    0.1200    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -1.6514    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -2.2214    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -0.8338    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9240   -1.6755    2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1930   -2.2882    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1106    0.5019   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2623   -0.9444   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4306    0.7219   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0190   -0.4304    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8943   -0.2063    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1835   -1.8114    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9327    0.5747    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0117   -1.2471   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -0.7448   -5.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    1.4735   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    1.7434   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    2.7205    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926   -1.5164    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  3  0
 31 34  2  0
 17 35  1  0
 35 36  2  0
 13 37  1  0
  6 38  1  0
 38 39  2  0
 39  3  1  0
 11  8  1  0
 36 14  1  0
 37  9  1  0
 34 18  1  0
 34 28  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 15 53  1  0
 16 54  1  0
 19 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 35 67  1  0
 37 68  1  0
 37 69  1  0
 38 70  1  0
M  END


  Mrv1652309242122192D          

 39 44  0  0  0  0            999 V2000
   -2.9396   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -2.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -2.8651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -5.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -5.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -5.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -5.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729   -5.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -5.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -3.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1979   -2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6104   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124   -3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835   -2.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479   -5.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029   -6.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680   -6.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -6.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -7.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229   -5.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 23 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  3  0  0  0  0
 34 37  2  0  0  0  0
 21 37  1  0  0  0  0
 31 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  2  0  0  0  0
  3 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304865

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NC=C(CN2C3CC2CN(C3)C2=CC=C(C=N2)C2=CC(OCC(C)(C)O)=CN3N=CC(C#N)=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3

> <INCHI_KEY>
XIIOFHFUYBLOLW-UHFFFAOYSA-N

> <FORMULA>
C29H31N7O3

> <MOLECULAR_WEIGHT>
525.613

> <EXACT_MASS>
525.248837886

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.29953841768179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2-hydroxy-2-methylpropoxy)-4-(6-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.1393873896666653

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.593168136278464

> <JCHEM_PKA_STRONGEST_BASIC>
6.281763685996014

> <JCHEM_POLAR_SURFACE_AREA>
112.03999999999999

> <JCHEM_REFRACTIVITY>
158.75269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-hydroxy-2-methylpropoxy)-4-(6-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304865
     RDKit          3D
Selpercatinib
 70 75  0  0  0  0  0  0  0  0999 V2000
   11.3080    0.5080    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723    1.3458    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2798    0.9637    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277    1.7631   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    1.3802   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    0.2028   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -0.2318   -1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387    0.2209   -0.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    1.6146   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    1.5748    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    0.0962    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -0.1678    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.5973    0.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.2077    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -0.9722    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.2914    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -0.4358   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -0.7076   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432   -0.8571    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256   -1.0527    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411   -1.1976    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7402   -1.3570    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166   -0.2720    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0961   -0.0071   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458   -0.7249    2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3163    0.8882    2.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -1.0759   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -0.9264   -2.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910   -0.9466   -3.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   -0.7812   -3.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405   -0.6483   -3.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.4855   -3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.3700   -3.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -0.7417   -1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.7339   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909    1.0261   -0.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    1.7881   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -0.5582    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7680   -0.1852    0.4636 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2870    0.2949    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889   -0.4564    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5131    1.0013    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    2.6888   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    2.0329   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -1.3636   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    0.0794   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765    2.3241   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    2.1056    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    1.9107    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -0.5738    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -1.2462    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    0.1200    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -1.6514    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -2.2214    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -0.8338    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9240   -1.6755    2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1930   -2.2882    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1106    0.5019   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2623   -0.9444   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4306    0.7219   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0190   -0.4304    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8943   -0.2063    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1835   -1.8114    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9327    0.5747    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0117   -1.2471   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -0.7448   -5.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    1.4735   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    1.7434   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    2.7205    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926   -1.5164    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  3  0
 31 34  2  0
 17 35  1  0
 35 36  2  0
 13 37  1  0
  6 38  1  0
 38 39  2  0
 39  3  1  0
 11  8  1  0
 36 14  1  0
 37  9  1  0
 34 18  1  0
 34 28  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 15 53  1  0
 16 54  1  0
 19 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 35 67  1  0
 37 68  1  0
 37 69  1  0
 38 70  1  0
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.487  -4.014   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.947  -4.014   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.177  -5.348   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.637  -5.348   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.867  -6.682   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.637  -8.015   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.867  -9.349   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.673  -9.349   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.443  -8.015   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.776  -9.349   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.443 -10.683   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.983 -10.683   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.753  -9.349   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.983  -8.015   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.293  -9.349   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.063  -8.015   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.603  -8.015   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.373  -9.349   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.603 -10.683   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.063 -10.683   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.913  -9.349   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.683  -8.015   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.223  -8.015   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.993  -6.682   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.533  -6.682   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.303  -5.348   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.073  -4.014   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.637  -6.118   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.969  -4.578   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.993  -9.349   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      12.223 -10.683   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      12.699 -12.147   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.453 -13.053   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.207 -12.147   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.742 -12.623   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       7.278 -13.099   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      10.683 -10.683   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.177  -8.015   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.947  -6.682   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10    8   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   37                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   23   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   21   31                                                  
CONECT   38    6   39                                                       
CONECT   39   38    3                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0304865
HETATM    1  C1  UNL     1      11.308   0.508   1.233  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.572   1.346   0.383  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.280   0.964   0.005  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.528   1.763  -0.838  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.264   1.380  -1.202  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.746   0.203  -0.727  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.409  -0.232  -1.094  1.00  0.00           C  
HETATM    8  N1  UNL     1       4.339   0.221  -0.300  1.00  0.00           N  
HETATM    9  C7  UNL     1       4.089   1.615  -0.163  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.568   1.575   1.277  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.362   0.096   1.120  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.900  -0.168   1.528  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.072   0.597   0.630  1.00  0.00           N  
HETATM   14  C11 UNL     1       0.720   0.208   0.371  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.172  -0.972   0.818  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.146  -1.291   0.537  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.941  -0.436  -0.198  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.355  -0.708  -0.475  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.243  -0.857   0.543  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.626  -1.053   0.321  1.00  0.00           C  
HETATM   21  O2  UNL     1      -6.441  -1.198   1.370  1.00  0.00           O  
HETATM   22  C18 UNL     1      -7.740  -1.357   1.641  1.00  0.00           C  
HETATM   23  C19 UNL     1      -8.717  -0.272   1.354  1.00  0.00           C  
HETATM   24  C20 UNL     1      -9.096  -0.007  -0.054  1.00  0.00           C  
HETATM   25  C21 UNL     1     -10.046  -0.725   2.043  1.00  0.00           C  
HETATM   26  O3  UNL     1      -8.316   0.888   2.040  1.00  0.00           O  
HETATM   27  C22 UNL     1      -5.970  -1.076  -1.005  1.00  0.00           C  
HETATM   28  N3  UNL     1      -5.079  -0.926  -2.024  1.00  0.00           N  
HETATM   29  N4  UNL     1      -5.291  -0.947  -3.342  1.00  0.00           N  
HETATM   30  C23 UNL     1      -4.141  -0.781  -3.973  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.141  -0.648  -3.023  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.745  -0.486  -3.266  1.00  0.00           C  
HETATM   33  N5  UNL     1      -0.612  -0.370  -3.492  1.00  0.00           N  
HETATM   34  C26 UNL     1      -3.762  -0.742  -1.803  1.00  0.00           C  
HETATM   35  C27 UNL     1      -1.359   0.734  -0.627  1.00  0.00           C  
HETATM   36  N6  UNL     1      -0.091   1.026  -0.349  1.00  0.00           N  
HETATM   37  C28 UNL     1       2.567   1.788  -0.060  1.00  0.00           C  
HETATM   38  C29 UNL     1       7.528  -0.558   0.105  1.00  0.00           C  
HETATM   39  N7  UNL     1       8.768  -0.185   0.464  1.00  0.00           N  
HETATM   40  H1  UNL     1      12.287   0.295   0.742  1.00  0.00           H  
HETATM   41  H2  UNL     1      10.789  -0.456   1.421  1.00  0.00           H  
HETATM   42  H3  UNL     1      11.513   1.001   2.220  1.00  0.00           H  
HETATM   43  H4  UNL     1       9.007   2.689  -1.178  1.00  0.00           H  
HETATM   44  H5  UNL     1       6.701   2.033  -1.868  1.00  0.00           H  
HETATM   45  H6  UNL     1       5.324  -1.364  -1.133  1.00  0.00           H  
HETATM   46  H7  UNL     1       5.200   0.079  -2.158  1.00  0.00           H  
HETATM   47  H8  UNL     1       4.576   2.324  -0.832  1.00  0.00           H  
HETATM   48  H9  UNL     1       3.901   2.106   1.989  1.00  0.00           H  
HETATM   49  H10 UNL     1       5.608   1.911   1.439  1.00  0.00           H  
HETATM   50  H11 UNL     1       5.087  -0.574   1.578  1.00  0.00           H  
HETATM   51  H12 UNL     1       2.758  -1.246   1.336  1.00  0.00           H  
HETATM   52  H13 UNL     1       2.743   0.120   2.595  1.00  0.00           H  
HETATM   53  H14 UNL     1       0.792  -1.651   1.398  1.00  0.00           H  
HETATM   54  H15 UNL     1      -1.531  -2.221   0.903  1.00  0.00           H  
HETATM   55  H16 UNL     1      -3.927  -0.834   1.562  1.00  0.00           H  
HETATM   56  H17 UNL     1      -7.924  -1.675   2.740  1.00  0.00           H  
HETATM   57  H18 UNL     1      -8.193  -2.288   1.109  1.00  0.00           H  
HETATM   58  H19 UNL     1     -10.111   0.502  -0.108  1.00  0.00           H  
HETATM   59  H20 UNL     1      -9.262  -0.944  -0.643  1.00  0.00           H  
HETATM   60  H21 UNL     1      -8.431   0.722  -0.590  1.00  0.00           H  
HETATM   61  H22 UNL     1     -10.019  -0.430   3.108  1.00  0.00           H  
HETATM   62  H23 UNL     1     -10.894  -0.206   1.557  1.00  0.00           H  
HETATM   63  H24 UNL     1     -10.184  -1.811   1.880  1.00  0.00           H  
HETATM   64  H25 UNL     1      -7.933   0.575   2.913  1.00  0.00           H  
HETATM   65  H26 UNL     1      -7.012  -1.247  -1.280  1.00  0.00           H  
HETATM   66  H27 UNL     1      -3.939  -0.745  -5.042  1.00  0.00           H  
HETATM   67  H28 UNL     1      -1.935   1.473  -1.212  1.00  0.00           H  
HETATM   68  H29 UNL     1       2.172   1.743  -1.094  1.00  0.00           H  
HETATM   69  H30 UNL     1       2.308   2.721   0.450  1.00  0.00           H  
HETATM   70  H31 UNL     1       7.193  -1.516   0.528  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5   43
CONECT    5    6    6   44
CONECT    6    7   38
CONECT    7    8   45   46
CONECT    8    9   11
CONECT    9   10   37   47
CONECT   10   11   48   49
CONECT   11   12   50
CONECT   12   13   51   52
CONECT   13   14   37
CONECT   14   15   15   36
CONECT   15   16   53
CONECT   16   17   17   54
CONECT   17   18   35
CONECT   18   19   19   34
CONECT   19   20   55
CONECT   20   21   27   27
CONECT   21   22
CONECT   22   23   56   57
CONECT   23   24   25   26
CONECT   24   58   59   60
CONECT   25   61   62   63
CONECT   26   64
CONECT   27   28   65
CONECT   28   29   34
CONECT   29   30   30
CONECT   30   31   66
CONECT   31   32   34   34
CONECT   32   33   33   33
CONECT   35   36   36   67
CONECT   37   68   69
CONECT   38   39   39   70
END

HMDB0304865
     RDKit          3D
Selpercatinib
 70 75  0  0  0  0  0  0  0  0999 V2000
   11.3080    0.5080    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723    1.3458    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2798    0.9637    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277    1.7631   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    1.3802   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    0.2028   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -0.2318   -1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387    0.2209   -0.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    1.6146   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    1.5748    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    0.0962    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -0.1678    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.5973    0.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.2077    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -0.9722    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.2914    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -0.4358   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -0.7076   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432   -0.8571    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256   -1.0527    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411   -1.1976    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7402   -1.3570    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166   -0.2720    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0961   -0.0071   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458   -0.7249    2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3163    0.8882    2.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -1.0759   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -0.9264   -2.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910   -0.9466   -3.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   -0.7812   -3.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405   -0.6483   -3.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.4855   -3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.3700   -3.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -0.7417   -1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.7339   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909    1.0261   -0.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    1.7881   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -0.5582    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7680   -0.1852    0.4636 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2870    0.2949    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889   -0.4564    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5131    1.0013    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    2.6888   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    2.0329   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -1.3636   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    0.0794   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765    2.3241   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    2.1056    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    1.9107    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -0.5738    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -1.2462    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    0.1200    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -1.6514    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -2.2214    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -0.8338    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9240   -1.6755    2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1930   -2.2882    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1106    0.5019   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2623   -0.9444   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4306    0.7219   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0190   -0.4304    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8943   -0.2063    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1835   -1.8114    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9327    0.5747    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0117   -1.2471   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -0.7448   -5.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    1.4735   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    1.7434   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    2.7205    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926   -1.5164    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  3  0
 31 34  2  0
 17 35  1  0
 35 36  2  0
 13 37  1  0
  6 38  1  0
 38 39  2  0
 39  3  1  0
 11  8  1  0
 36 14  1  0
 37  9  1  0
 34 18  1  0
 34 28  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 15 53  1  0
 16 54  1  0
 19 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 35 67  1  0
 37 68  1  0
 37 69  1  0
 38 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(2-Hydroxy-2-methylpropoxy)-4-(6-(6-((6-methoxypyridin-3-yl)methyl)-3,6-diazabicyclo(3.1.1)heptan-3-yl)pyridin-3-yl)pyrazolo(1,5-a)pyridine-3-carbonitrile	MeSH
LOXO-292	MeSH
Serpercatinib	MeSH

Chemical Formula

C₂₉H₃₁N₇O₃

Average Molecular Weight

525.613

Monoisotopic Molecular Weight

525.248837886

IUPAC Name

6-(2-hydroxy-2-methylpropoxy)-4-(6-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

Traditional Name

6-(2-hydroxy-2-methylpropoxy)-4-(6-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

CAS Registry Number

Not Available

SMILES

COC1=NC=C(CN2C3CC2CN(C3)C2=CC=C(C=N2)C2=CC(OCC(C)(C)O)=CN3N=CC(C#N)=C23)C=C1

InChI Identifier

InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3

InChI Key

XIIOFHFUYBLOLW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Pyridinylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Pyridinylpiperazine
Bipyridine
Pyrazolopyridine
Dialkylarylamine
Aralkylamine
N-alkylpiperazine
Aminopyridine
Alkyl aryl ether
Imidolactam
Pyridine
Piperidine
Heteroaromatic compound
Tertiary alcohol
Pyrazole
Azole
Tertiary aliphatic amine
Tertiary amine
Azetidine
Azacycle
Nitrile
Carbonitrile
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.03	ALOGPS
logP	3.14	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14.59	ChemAxon
pKa (Strongest Basic)	6.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.04 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	158.75 m³·mol⁻¹	ChemAxon
Polarizability	57.3 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	225.385	32859911
AllCCS	[M+H-H2O]+	223.905	32859911
AllCCS	[M+Na]+	227.107	32859911
AllCCS	[M+NH4]+	226.727	32859911
AllCCS	[M-H]-	215.891	32859911
AllCCS	[M+Na-2H]-	217.41	32859911
AllCCS	[M+HCOO]-	219.223	32859911
DeepCCS	[M-2H]-	250.178	30932474
DeepCCS	[M+Na]+	225.602	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Selpercatinib,1TMS,isomer #1	COC1=CC=C(CN2C3CC2CN(C2=CC=C(C4=CC(OCC(C)(C)O[Si](C)(C)C)=CN5N=CC(C#N)=C45)C=N2)C3)C=N1	4885.4	Semi standard non polar	33892256
Selpercatinib,1TMS,isomer #1	COC1=CC=C(CN2C3CC2CN(C2=CC=C(C4=CC(OCC(C)(C)O[Si](C)(C)C)=CN5N=CC(C#N)=C45)C=N2)C3)C=N1	4501.1	Standard non polar	33892256
Selpercatinib,1TMS,isomer #1	COC1=CC=C(CN2C3CC2CN(C2=CC=C(C4=CC(OCC(C)(C)O[Si](C)(C)C)=CN5N=CC(C#N)=C45)C=N2)C3)C=N1	6388.1	Standard polar	33892256
Selpercatinib,1TBDMS,isomer #1	COC1=CC=C(CN2C3CC2CN(C2=CC=C(C4=CC(OCC(C)(C)O[Si](C)(C)C(C)(C)C)=CN5N=CC(C#N)=C45)C=N2)C3)C=N1	5096.5	Semi standard non polar	33892256
Selpercatinib,1TBDMS,isomer #1	COC1=CC=C(CN2C3CC2CN(C2=CC=C(C4=CC(OCC(C)(C)O[Si](C)(C)C(C)(C)C)=CN5N=CC(C#N)=C45)C=N2)C3)C=N1	4689.5	Standard non polar	33892256
Selpercatinib,1TBDMS,isomer #1	COC1=CC=C(CN2C3CC2CN(C2=CC=C(C4=CC(OCC(C)(C)O[Si](C)(C)C(C)(C)C)=CN5N=CC(C#N)=C45)C=N2)C3)C=N1	6331.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selpercatinib 10V, Positive-QTOF	splash10-056r-0000090000-3c413427afa822049652	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selpercatinib 20V, Positive-QTOF	splash10-004i-0001290000-af870b4ad8088256754e	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selpercatinib 40V, Positive-QTOF	splash10-052b-3005900000-026258060064252b0656	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selpercatinib 10V, Negative-QTOF	splash10-00di-0000190000-11e5c5de2881fce77617	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selpercatinib 20V, Negative-QTOF	splash10-05gi-0000920000-bbf2a9e09057681d6f6c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selpercatinib 40V, Negative-QTOF	splash10-0006-7409700000-bedf88f261ef57cc4cdb	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

72379991

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Selpercatinib (HMDB0304865)

MOL for HMDB0304865 (Selpercatinib)

3D MOL for HMDB0304865 (Selpercatinib)

3D SDF for HMDB0304865 (Selpercatinib)

3D-SDF for HMDB0304865 (Selpercatinib)

PDB for HMDB0304865 (Selpercatinib)

3D PDB for HMDB0304865 (Selpercatinib)

SMILES for HMDB0304865 (Selpercatinib)

INCHI for HMDB0304865 (Selpercatinib)

Structure for HMDB0304865 (Selpercatinib)

3D Structure for HMDB0304865 (Selpercatinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra