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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:04:13 UTC

Update Date

2021-09-24 20:04:14 UTC

HMDB ID

HMDB0304855

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pralsetinib

Description

Based on a literature review very few articles have been published on (1r,4r)-N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)imino]-1,6-dihydropyrimidin-2-yl}cyclohexane-1-carboximidic acid.

Structure

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


  Mrv1652309242122042D          

 39 43  0  0  1  0            999 V2000
    4.6895    5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    5.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    5.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7467    4.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7467    3.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    3.5029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3178    3.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    4.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    2.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7467    2.2654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7467    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612    1.0279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -0.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737   -1.0666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0304855
     RDKit          3D
Pralsetinib
 71 75  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309242122042D          

 39 43  0  0  1  0            999 V2000
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 22  1  0  0  0  0
  3 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304855

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@]1(CC[C@@H](CC1)C1=NC(NC2=NNC(C)=C2)=CC(C)=N1)C(=O)N[C@@H](C)C1=CC=C(N=C1)N1C=C(F)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27-/m0/s1

> <INCHI_KEY>
GBLBJPZSROAGMF-BATDWUPUSA-N

> <FORMULA>
C27H32FN9O2

> <MOLECULAR_WEIGHT>
533.612

> <EXACT_MASS>
533.266299469

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.69167608602843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,4r)-N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.647960829333332

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.259960333521214

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.465840542956574

> <JCHEM_PKA_STRONGEST_BASIC>
5.539765634976176

> <JCHEM_POLAR_SURFACE_AREA>
135.52999999999997

> <JCHEM_REFRACTIVITY>
146.12079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,4r)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304855
     RDKit          3D
Pralsetinib
 71 75  0  0  0  0  0  0  0  0999 V2000
    1.5307    1.4802   -2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    0.4015   -2.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -0.1286   -1.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4238   -0.7350   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -1.0688    0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -0.9962   -0.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527   -1.5968   -0.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1467   -2.9011   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -0.7158    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032   -1.2535   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.3876    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204    0.9466    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.7858    0.5778 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255    3.0879    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6383    3.4927    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1595    4.7203    1.1925 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875    2.3703    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5168    1.3836    0.4362 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8737    1.4200    0.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819    0.6182    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -1.2544   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   -0.6961   -1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -0.1060   -0.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5838   -0.9740    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -2.1625    0.8526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691   -2.9214    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -4.2565    2.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684   -2.4879    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8223   -1.2633    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1668   -0.8209    1.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6221    0.4194    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9514    1.4083   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8783    2.4054   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5707    3.6609   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0543    2.0158    0.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9091    0.8483    0.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497   -0.5512    0.4225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    0.1805    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    0.9235   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999    1.7976   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    1.4236   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    2.3559   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -0.7770   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -1.8037    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777   -3.3584   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -3.6113   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -2.6541   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -2.3033   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760   -0.7796   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691    3.7103    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4868    2.3095    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    0.9939    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.7220   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -2.0153   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -1.5213   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    0.0181   -2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168    0.8562   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -4.4256    2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -4.3351    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275   -5.0160    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303   -3.0783    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8506   -1.4439    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9085    1.4178   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5173    4.1884   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407    3.4707   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0029    4.3291   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9489    2.5444    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -0.8092    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.7894    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.6630   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.4949    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 29 37  2  0
 23 38  1  0
 38 39  1  0
 39  3  1  0
 20  9  1  0
 37 24  1  0
 18 13  1  0
 36 31  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 11 49  1  0
 14 50  1  0
 17 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  6
 27 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 32 63  1  0
 34 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 38 68  1  0
 38 69  1  0
 39 70  1  0
 39 71  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       8.754  10.531   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.270  10.799   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.260   9.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.594   8.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.594   7.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.260   6.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.927   7.309   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.927   8.849   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.260   4.999   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.594   4.229   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.594   2.689   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      13.928   1.919   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      13.928   0.379   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      15.173  -0.526   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      14.698  -1.991   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      13.158  -1.991   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.252  -3.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.682  -0.526   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.260   1.919   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.927   2.689   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.593   1.919   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.927   4.229   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      12.250  10.799   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.723  12.246   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      13.767  10.531   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      14.757  11.711   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.230  13.158   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.273  11.443   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.263  12.623   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.780  12.356   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.306  10.909   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      18.317   9.729   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      16.800   9.996   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      20.823  10.641   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      21.931  11.711   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.291  10.988   0.000  0.00  0.00           C+0
HETATM   37  F   UNK     0      24.675  11.663   0.000  0.00  0.00           F+0
HETATM   38  C   UNK     0      23.023   9.471   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      21.498   9.257   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8   23                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   13                                                       
CONECT   19   11   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    9                                                       
CONECT   23    3   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   34                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0304855
HETATM    1  C1  UNL     1       1.531   1.480  -2.202  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.691   0.401  -2.250  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.295  -0.129  -1.058  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.424  -0.735  -0.341  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.207  -1.069   0.882  1.00  0.00           O  
HETATM    6  N1  UNL     1       2.712  -0.996  -0.841  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.753  -1.597  -0.042  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.147  -2.901  -0.697  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.924  -0.716   0.118  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.203  -1.254  -0.053  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.263  -0.388   0.110  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.120   0.947   0.425  1.00  0.00           C  
HETATM   13  N2  UNL     1       8.269   1.786   0.578  1.00  0.00           N  
HETATM   14  C10 UNL     1       8.326   3.088   0.881  1.00  0.00           C  
HETATM   15  C11 UNL     1       9.638   3.493   0.926  1.00  0.00           C  
HETATM   16  F1  UNL     1      10.159   4.720   1.193  1.00  0.00           F  
HETATM   17  C12 UNL     1      10.388   2.370   0.635  1.00  0.00           C  
HETATM   18  N3  UNL     1       9.517   1.384   0.436  1.00  0.00           N  
HETATM   19  N4  UNL     1       5.874   1.420   0.579  1.00  0.00           N  
HETATM   20  C13 UNL     1       4.782   0.618   0.432  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.693  -1.254  -1.374  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.071  -0.696  -1.612  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.595  -0.106  -0.353  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.584  -0.974   0.330  1.00  0.00           C  
HETATM   25  N5  UNL     1      -3.258  -2.163   0.853  1.00  0.00           N  
HETATM   26  C18 UNL     1      -4.169  -2.921   1.458  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.836  -4.256   2.056  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.468  -2.488   1.554  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.822  -1.263   1.019  1.00  0.00           C  
HETATM   30  N6  UNL     1      -7.167  -0.821   1.119  1.00  0.00           N  
HETATM   31  C22 UNL     1      -7.622   0.419   0.602  1.00  0.00           C  
HETATM   32  C23 UNL     1      -6.951   1.408  -0.056  1.00  0.00           C  
HETATM   33  C24 UNL     1      -7.878   2.405  -0.341  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.571   3.661  -1.047  1.00  0.00           C  
HETATM   35  N7  UNL     1      -9.054   2.016   0.134  1.00  0.00           N  
HETATM   36  N8  UNL     1      -8.909   0.848   0.689  1.00  0.00           N  
HETATM   37  N9  UNL     1      -4.850  -0.551   0.422  1.00  0.00           N  
HETATM   38  C26 UNL     1      -1.448   0.181   0.588  1.00  0.00           C  
HETATM   39  C27 UNL     1      -0.397   0.923  -0.202  1.00  0.00           C  
HETATM   40  H1  UNL     1       1.800   1.798  -3.250  1.00  0.00           H  
HETATM   41  H2  UNL     1       2.435   1.424  -1.624  1.00  0.00           H  
HETATM   42  H3  UNL     1       0.940   2.356  -1.758  1.00  0.00           H  
HETATM   43  H4  UNL     1       2.942  -0.777  -1.824  1.00  0.00           H  
HETATM   44  H5  UNL     1       3.344  -1.804   0.971  1.00  0.00           H  
HETATM   45  H6  UNL     1       3.178  -3.358  -1.051  1.00  0.00           H  
HETATM   46  H7  UNL     1       4.598  -3.611  -0.007  1.00  0.00           H  
HETATM   47  H8  UNL     1       4.737  -2.654  -1.582  1.00  0.00           H  
HETATM   48  H9  UNL     1       6.328  -2.303  -0.301  1.00  0.00           H  
HETATM   49  H10 UNL     1       8.276  -0.780  -0.017  1.00  0.00           H  
HETATM   50  H11 UNL     1       7.469   3.710   1.059  1.00  0.00           H  
HETATM   51  H12 UNL     1      11.487   2.309   0.578  1.00  0.00           H  
HETATM   52  H13 UNL     1       3.775   0.994   0.555  1.00  0.00           H  
HETATM   53  H14 UNL     1      -0.328  -1.722  -2.319  1.00  0.00           H  
HETATM   54  H15 UNL     1      -0.632  -2.015  -0.602  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.747  -1.521  -1.943  1.00  0.00           H  
HETATM   56  H17 UNL     1      -2.036   0.018  -2.461  1.00  0.00           H  
HETATM   57  H18 UNL     1      -3.117   0.856  -0.630  1.00  0.00           H  
HETATM   58  H19 UNL     1      -4.409  -4.426   2.985  1.00  0.00           H  
HETATM   59  H20 UNL     1      -2.751  -4.335   2.269  1.00  0.00           H  
HETATM   60  H21 UNL     1      -4.127  -5.016   1.308  1.00  0.00           H  
HETATM   61  H22 UNL     1      -6.230  -3.078   2.039  1.00  0.00           H  
HETATM   62  H23 UNL     1      -7.851  -1.444   1.600  1.00  0.00           H  
HETATM   63  H24 UNL     1      -5.908   1.418  -0.307  1.00  0.00           H  
HETATM   64  H25 UNL     1      -8.517   4.188  -1.281  1.00  0.00           H  
HETATM   65  H26 UNL     1      -7.041   3.471  -2.004  1.00  0.00           H  
HETATM   66  H27 UNL     1      -7.003   4.329  -0.368  1.00  0.00           H  
HETATM   67  H28 UNL     1      -9.949   2.544   0.079  1.00  0.00           H  
HETATM   68  H29 UNL     1      -1.085  -0.809   0.967  1.00  0.00           H  
HETATM   69  H30 UNL     1      -1.814   0.789   1.451  1.00  0.00           H  
HETATM   70  H31 UNL     1      -0.946   1.663  -0.837  1.00  0.00           H  
HETATM   71  H32 UNL     1       0.304   1.495   0.409  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4   21   39
CONECT    4    5    5    6
CONECT    6    7   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   10   20
CONECT   10   11   48
CONECT   11   12   12   49
CONECT   12   13   19
CONECT   13   14   18
CONECT   14   15   15   50
CONECT   15   16   17
CONECT   17   18   18   51
CONECT   19   20   20
CONECT   20   52
CONECT   21   22   53   54
CONECT   22   23   55   56
CONECT   23   24   38   57
CONECT   24   25   25   37
CONECT   25   26
CONECT   26   27   28   28
CONECT   27   58   59   60
CONECT   28   29   61
CONECT   29   30   37   37
CONECT   30   31   62
CONECT   31   32   36   36
CONECT   32   33   33   63
CONECT   33   34   35
CONECT   34   64   65   66
CONECT   35   36   67
CONECT   38   39   68   69
CONECT   39   70   71
END

HMDB0304855
     RDKit          3D
Pralsetinib
 71 75  0  0  0  0  0  0  0  0999 V2000
    1.5307    1.4802   -2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    0.4015   -2.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -0.1286   -1.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4238   -0.7350   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -1.0688    0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -0.9962   -0.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527   -1.5968   -0.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1467   -2.9011   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -0.7158    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032   -1.2535   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.3876    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204    0.9466    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.7858    0.5778 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255    3.0879    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6383    3.4927    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1595    4.7203    1.1925 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875    2.3703    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5168    1.3836    0.4362 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8737    1.4200    0.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819    0.6182    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -1.2544   -1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   -0.6961   -1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -0.1060   -0.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5838   -0.9740    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -2.1625    0.8526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691   -2.9214    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -4.2565    2.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4684   -2.4879    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8223   -1.2633    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1668   -0.8209    1.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6221    0.4194    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9514    1.4083   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8783    2.4054   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5707    3.6609   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0543    2.0158    0.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9091    0.8483    0.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497   -0.5512    0.4225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    0.1805    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    0.9235   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999    1.7976   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    1.4236   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    2.3559   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -0.7770   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -1.8037    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777   -3.3584   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -3.6113   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -2.6541   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -2.3033   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760   -0.7796   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691    3.7103    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4868    2.3095    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    0.9939    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.7220   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -2.0153   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -1.5213   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    0.0181   -2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168    0.8562   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -4.4256    2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -4.3351    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275   -5.0160    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303   -3.0783    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8506   -1.4439    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9085    1.4178   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5173    4.1884   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407    3.4707   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0029    4.3291   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9489    2.5444    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -0.8092    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.7894    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.6630   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.4949    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 29 37  2  0
 23 38  1  0
 38 39  1  0
 39  3  1  0
 20  9  1  0
 37 24  1  0
 18 13  1  0
 36 31  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  0
 11 49  1  0
 14 50  1  0
 17 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  6
 27 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 32 63  1  0
 34 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 38 68  1  0
 38 69  1  0
 39 70  1  0
 39 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1R,4R)-N-[(1S)-1-[6-(4-Fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)imino]-1,6-dihydropyrimidin-2-yl}cyclohexane-1-carboximidate	Generator

Chemical Formula

C₂₇H₃₂FN₉O₂

Average Molecular Weight

533.612

Monoisotopic Molecular Weight

533.266299469

IUPAC Name

(1r,4r)-N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide

Traditional Name

(1r,4r)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide

CAS Registry Number

Not Available

SMILES

CO[C@]1(CC[C@@H](CC1)C1=NC(NC2=NNC(C)=C2)=CC(C)=N1)C(=O)N[C@@H](C)C1=CC=C(N=C1)N1C=C(F)C=N1

InChI Identifier

InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27-/m0/s1

InChI Key

GBLBJPZSROAGMF-BATDWUPUSA-N

Chemical Taxonomy

Classification

Not classified

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	3.63	ALOGPS
logP	3.65	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	5.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	135.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.12 m³·mol⁻¹	ChemAxon
Polarizability	56.69 Å³	ChemAxon
Number of Rings	5	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]+	230.417	32859911
AllCCS	[M+H-H2O]+	228.964	32859911
AllCCS	[M+Na]+	232.105	32859911
AllCCS	[M+NH4]+	231.733	32859911
AllCCS	[M-H]-	215.674	32859911
AllCCS	[M+Na-2H]-	217.258	32859911
AllCCS	[M+HCOO]-	219.139	32859911
DeepCCS	[M+H]+	224.281	30932474
DeepCCS	[M-H]-	222.385	30932474
DeepCCS	[M-2H]-	255.626	30932474
DeepCCS	[M+Na]+	229.905	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pralsetinib,1TMS,isomer #1	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(N(C3=N[NH]C(C)=C3)[Si](C)(C)C)=N2)CC1	4481.8	Semi standard non polar	33892256
Pralsetinib,1TMS,isomer #1	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(N(C3=N[NH]C(C)=C3)[Si](C)(C)C)=N2)CC1	3899.1	Standard non polar	33892256
Pralsetinib,1TMS,isomer #1	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(N(C3=N[NH]C(C)=C3)[Si](C)(C)C)=N2)CC1	6128.3	Standard polar	33892256
Pralsetinib,1TMS,isomer #2	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(NC3=NN([Si](C)(C)C)C(C)=C3)=N2)CC1	4771.3	Semi standard non polar	33892256
Pralsetinib,1TMS,isomer #2	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(NC3=NN([Si](C)(C)C)C(C)=C3)=N2)CC1	4014.2	Standard non polar	33892256
Pralsetinib,1TMS,isomer #2	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(NC3=NN([Si](C)(C)C)C(C)=C3)=N2)CC1	6520.3	Standard polar	33892256
Pralsetinib,1TMS,isomer #3	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C)CC[C@@H](C2=NC(C)=CC(NC3=N[NH]C(C)=C3)=N2)CC1	4702.7	Semi standard non polar	33892256
Pralsetinib,1TMS,isomer #3	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C)CC[C@@H](C2=NC(C)=CC(NC3=N[NH]C(C)=C3)=N2)CC1	3925.3	Standard non polar	33892256
Pralsetinib,1TMS,isomer #3	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C)CC[C@@H](C2=NC(C)=CC(NC3=N[NH]C(C)=C3)=N2)CC1	6661.4	Standard polar	33892256
Pralsetinib,2TMS,isomer #1	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C)CC[C@@H](C2=NC(C)=CC(N(C3=N[NH]C(C)=C3)[Si](C)(C)C)=N2)CC1	4416.4	Semi standard non polar	33892256
Pralsetinib,2TMS,isomer #1	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C)CC[C@@H](C2=NC(C)=CC(N(C3=N[NH]C(C)=C3)[Si](C)(C)C)=N2)CC1	3895.0	Standard non polar	33892256
Pralsetinib,2TMS,isomer #1	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C)CC[C@@H](C2=NC(C)=CC(N(C3=N[NH]C(C)=C3)[Si](C)(C)C)=N2)CC1	5680.8	Standard polar	33892256
Pralsetinib,2TMS,isomer #2	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(N(C3=NN([Si](C)(C)C)C(C)=C3)[Si](C)(C)C)=N2)CC1	4509.9	Semi standard non polar	33892256
Pralsetinib,2TMS,isomer #2	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(N(C3=NN([Si](C)(C)C)C(C)=C3)[Si](C)(C)C)=N2)CC1	3962.3	Standard non polar	33892256
Pralsetinib,2TMS,isomer #2	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(N(C3=NN([Si](C)(C)C)C(C)=C3)[Si](C)(C)C)=N2)CC1	5845.8	Standard polar	33892256
Pralsetinib,2TMS,isomer #3	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C)CC[C@@H](C2=NC(C)=CC(NC3=NN([Si](C)(C)C)C(C)=C3)=N2)CC1	4664.3	Semi standard non polar	33892256
Pralsetinib,2TMS,isomer #3	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C)CC[C@@H](C2=NC(C)=CC(NC3=NN([Si](C)(C)C)C(C)=C3)=N2)CC1	3984.8	Standard non polar	33892256
Pralsetinib,2TMS,isomer #3	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C)CC[C@@H](C2=NC(C)=CC(NC3=NN([Si](C)(C)C)C(C)=C3)=N2)CC1	6080.7	Standard polar	33892256
Pralsetinib,3TMS,isomer #1	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C)CC[C@@H](C2=NC(C)=CC(N(C3=NN([Si](C)(C)C)C(C)=C3)[Si](C)(C)C)=N2)CC1	4470.4	Semi standard non polar	33892256
Pralsetinib,3TMS,isomer #1	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C)CC[C@@H](C2=NC(C)=CC(N(C3=NN([Si](C)(C)C)C(C)=C3)[Si](C)(C)C)=N2)CC1	3983.2	Standard non polar	33892256
Pralsetinib,3TMS,isomer #1	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C)CC[C@@H](C2=NC(C)=CC(N(C3=NN([Si](C)(C)C)C(C)=C3)[Si](C)(C)C)=N2)CC1	5442.7	Standard polar	33892256
Pralsetinib,1TBDMS,isomer #1	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(N(C3=N[NH]C(C)=C3)[Si](C)(C)C(C)(C)C)=N2)CC1	4644.7	Semi standard non polar	33892256
Pralsetinib,1TBDMS,isomer #1	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(N(C3=N[NH]C(C)=C3)[Si](C)(C)C(C)(C)C)=N2)CC1	4107.3	Standard non polar	33892256
Pralsetinib,1TBDMS,isomer #1	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(N(C3=N[NH]C(C)=C3)[Si](C)(C)C(C)(C)C)=N2)CC1	6079.6	Standard polar	33892256
Pralsetinib,1TBDMS,isomer #2	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(NC3=NN([Si](C)(C)C(C)(C)C)C(C)=C3)=N2)CC1	4891.7	Semi standard non polar	33892256
Pralsetinib,1TBDMS,isomer #2	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(NC3=NN([Si](C)(C)C(C)(C)C)C(C)=C3)=N2)CC1	4231.7	Standard non polar	33892256
Pralsetinib,1TBDMS,isomer #2	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(NC3=NN([Si](C)(C)C(C)(C)C)C(C)=C3)=N2)CC1	6398.6	Standard polar	33892256
Pralsetinib,1TBDMS,isomer #3	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C(C)(C)C)CC[C@@H](C2=NC(C)=CC(NC3=N[NH]C(C)=C3)=N2)CC1	4854.9	Semi standard non polar	33892256
Pralsetinib,1TBDMS,isomer #3	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C(C)(C)C)CC[C@@H](C2=NC(C)=CC(NC3=N[NH]C(C)=C3)=N2)CC1	4164.6	Standard non polar	33892256
Pralsetinib,1TBDMS,isomer #3	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C(C)(C)C)CC[C@@H](C2=NC(C)=CC(NC3=N[NH]C(C)=C3)=N2)CC1	6608.7	Standard polar	33892256
Pralsetinib,2TBDMS,isomer #1	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C(C)(C)C)CC[C@@H](C2=NC(C)=CC(N(C3=N[NH]C(C)=C3)[Si](C)(C)C(C)(C)C)=N2)CC1	4717.5	Semi standard non polar	33892256
Pralsetinib,2TBDMS,isomer #1	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C(C)(C)C)CC[C@@H](C2=NC(C)=CC(N(C3=N[NH]C(C)=C3)[Si](C)(C)C(C)(C)C)=N2)CC1	4312.9	Standard non polar	33892256
Pralsetinib,2TBDMS,isomer #1	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C(C)(C)C)CC[C@@H](C2=NC(C)=CC(N(C3=N[NH]C(C)=C3)[Si](C)(C)C(C)(C)C)=N2)CC1	5651.0	Standard polar	33892256
Pralsetinib,2TBDMS,isomer #2	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(N(C3=NN([Si](C)(C)C(C)(C)C)C(C)=C3)[Si](C)(C)C(C)(C)C)=N2)CC1	4833.2	Semi standard non polar	33892256
Pralsetinib,2TBDMS,isomer #2	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(N(C3=NN([Si](C)(C)C(C)(C)C)C(C)=C3)[Si](C)(C)C(C)(C)C)=N2)CC1	4372.4	Standard non polar	33892256
Pralsetinib,2TBDMS,isomer #2	CO[C@]1(C(=O)N[C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)CC[C@@H](C2=NC(C)=CC(N(C3=NN([Si](C)(C)C(C)(C)C)C(C)=C3)[Si](C)(C)C(C)(C)C)=N2)CC1	5763.8	Standard polar	33892256
Pralsetinib,2TBDMS,isomer #3	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C(C)(C)C)CC[C@@H](C2=NC(C)=CC(NC3=NN([Si](C)(C)C(C)(C)C)C(C)=C3)=N2)CC1	4939.4	Semi standard non polar	33892256
Pralsetinib,2TBDMS,isomer #3	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C(C)(C)C)CC[C@@H](C2=NC(C)=CC(NC3=NN([Si](C)(C)C(C)(C)C)C(C)=C3)=N2)CC1	4408.8	Standard non polar	33892256
Pralsetinib,2TBDMS,isomer #3	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C(C)(C)C)CC[C@@H](C2=NC(C)=CC(NC3=NN([Si](C)(C)C(C)(C)C)C(C)=C3)=N2)CC1	5971.6	Standard polar	33892256
Pralsetinib,3TBDMS,isomer #1	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C(C)(C)C)CC[C@@H](C2=NC(C)=CC(N(C3=NN([Si](C)(C)C(C)(C)C)C(C)=C3)[Si](C)(C)C(C)(C)C)=N2)CC1	4931.1	Semi standard non polar	33892256
Pralsetinib,3TBDMS,isomer #1	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C(C)(C)C)CC[C@@H](C2=NC(C)=CC(N(C3=NN([Si](C)(C)C(C)(C)C)C(C)=C3)[Si](C)(C)C(C)(C)C)=N2)CC1	4582.6	Standard non polar	33892256
Pralsetinib,3TBDMS,isomer #1	CO[C@]1(C(=O)N([C@@H](C)C2=CC=C(N3C=C(F)C=N3)N=C2)[Si](C)(C)C(C)(C)C)CC[C@@H](C2=NC(C)=CC(N(C3=NN([Si](C)(C)C(C)(C)C)C(C)=C3)[Si](C)(C)C(C)(C)C)=N2)CC1	5437.1	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 - Pralsetinib 10V, Positive-QTOF	splash10-001i-0001290000-1f494259434cbb501d23	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pralsetinib 20V, Positive-QTOF	splash10-0ue9-0172190000-d892bb00c4cd018ecf41	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pralsetinib 40V, Positive-QTOF	splash10-02c6-1975380000-4402f41b618b12ef8048	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pralsetinib 10V, Negative-QTOF	splash10-053r-0290160000-c3747fd05d3c35033b54	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pralsetinib 20V, Negative-QTOF	splash10-0f89-1020890000-857afce7a9f192f6d2aa	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pralsetinib 40V, Negative-QTOF	splash10-01q9-1692230000-9bb149b80df3a0a6b8ad	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

71060332

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 Pralsetinib (HMDB0304855)

MOL for HMDB0304855 (Pralsetinib)

3D MOL for HMDB0304855 (Pralsetinib)

3D SDF for HMDB0304855 (Pralsetinib)

3D-SDF for HMDB0304855 (Pralsetinib)

PDB for HMDB0304855 (Pralsetinib)

3D PDB for HMDB0304855 (Pralsetinib)

SMILES for HMDB0304855 (Pralsetinib)

INCHI for HMDB0304855 (Pralsetinib)

Structure for HMDB0304855 (Pralsetinib)

3D Structure for HMDB0304855 (Pralsetinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra