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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 19:57:50 UTC

Update Date

2021-09-24 19:57:50 UTC

HMDB ID

HMDB0304850

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Avapritinib

Description

Avapritinib, also known as BLU-285 or ayvakit, belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review a significant number of articles have been published on Avapritinib.

Structure

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


  Mrv1652309242121582D          

 37 42  0  0  1  0            999 V2000
   -2.1082    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -5.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -7.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8128   -7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -7.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -9.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -9.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378  -10.5979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -9.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    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
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 20  1  0  0  0  0
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 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 13 36  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  2  0  0  0  0
  7 37  1  0  0  0  0
M  END

HMDB0304850
     RDKit          3D
Avapritinib
 64 69  0  0  0  0  0  0  0  0999 V2000
    9.3059    2.0666   -3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624    1.3389   -2.5339 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517    1.0817   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3510   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -0.1153    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -0.2821    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.7374    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -1.0726    2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -0.9235    1.5962 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -1.8058    2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -1.0454    2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -0.2329    1.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -0.3727    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    0.3673   -0.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021    0.2290   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365   -0.6802   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515   -0.8266   -1.2302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5165   -1.1705   -2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -1.8755   -0.5617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    0.4377   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8660    0.8662    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710    2.0480    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9054    2.7984   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5881    3.9598   -0.7066 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5332    2.3597   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8390    1.1972   -2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -1.4319    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -1.2585    1.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    0.7239    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    0.0828    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -1.5241    3.4540 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -1.6321    4.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -1.2990    3.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579   -0.8600    2.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -0.4869    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    0.1960   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2036    0.7911   -3.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    1.6290   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END


  Mrv1652309242121582D          

 37 42  0  0  1  0            999 V2000
   -2.1082    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0304850

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=C(C=N1)C1=CN2N=CN=C(N3CCN(CC3)C3=NC=C(C=N3)[C@@](C)(N)C3=CC=C(F)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1

> <INCHI_KEY>
DWYRIWUZIJHQKQ-SANMLTNESA-N

> <FORMULA>
C26H27FN10

> <MOLECULAR_WEIGHT>
498.57

> <EXACT_MASS>
498.240419072

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
53.25929425328758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-(4-fluorophenyl)-1-(2-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl}pyrimidin-5-yl)ethan-1-amine

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.263014941

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.521105977283426

> <JCHEM_POLAR_SURFACE_AREA>
106.29

> <JCHEM_REFRACTIVITY>
164.55149999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-(4-fluorophenyl)-1-(2-{4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl}pyrimidin-5-yl)ethanamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304850
     RDKit          3D
Avapritinib
 64 69  0  0  0  0  0  0  0  0999 V2000
    9.3059    2.0666   -3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624    1.3389   -2.5339 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517    1.0817   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3510   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -0.1153    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -0.2821    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.7374    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -1.0726    2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -0.9235    1.5962 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -1.8058    2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -1.0454    2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -0.2329    1.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -0.3727    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    0.3673   -0.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021    0.2290   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365   -0.6802   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515   -0.8266   -1.2302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5165   -1.1705   -2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -1.8755   -0.5617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    0.4377   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8660    0.8662    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710    2.0480    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9054    2.7984   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5881    3.9598   -0.7066 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5332    2.3597   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8390    1.1972   -2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -1.4319    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -1.2585    1.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    0.7239    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    0.0828    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -1.5241    3.4540 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -1.6321    4.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -1.2990    3.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579   -0.8600    2.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -0.4869    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    0.1960   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2036    0.7911   -3.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    1.6290   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1374    2.0168   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660    3.1513   -3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269    1.3892   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -0.0788   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -2.5505    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944   -2.3838    2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007   -0.4574    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -1.7920    2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    0.8233   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -0.4286   -3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563   -2.1465   -2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4709   -1.2670   -3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9275   -1.5552    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0812   -2.4317   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292    0.3159    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8633    2.3931    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7805    2.9288   -2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5297    0.8192   -3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084   -2.1563    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    1.1717   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    1.4666    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -0.2610   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.9482    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -1.9973    5.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987   -0.4882    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   -0.3211   -2.8577 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  1  0
  6  7  2  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  1
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  2  0
 12 29  1  0
 29 30  1  0
  8 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  2  0
 37  2  1  0
 35  5  2  0
 34  7  1  0
 30  9  1  0
 28 13  1  0
 26 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  6 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 15 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
 32 62  1  0
 35 63  1  0
 36 64  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      -3.935   0.372   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.689  -0.533   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.225  -0.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.225  -2.549   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.689  -2.073   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.590  -0.533   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       4.924   0.237   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.258  -2.073   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.924  -4.383   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.924  -7.463   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.590  -6.693   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590  -5.153   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924  -9.003   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.258  -9.773   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.258 -11.313   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.924 -12.083   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590 -11.313   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.590  -9.773   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.924 -13.623   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.384 -13.623   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.464 -13.623   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.924 -15.163   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.258 -15.933   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.258 -17.473   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.924 -18.243   0.000  0.00  0.00           C+0
HETATM   33  F   UNK     0       4.924 -19.783   0.000  0.00  0.00           F+0
HETATM   34  C   UNK     0       3.590 -17.473   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.590 -15.933   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8   37                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   36                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   13    9   37                                                  
CONECT   37   36    7                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

COMPND    HMDB0304850
HETATM    1  C1  UNL     1       9.306   2.067  -3.048  1.00  0.00           C  
HETATM    2  N1  UNL     1       8.162   1.339  -2.534  1.00  0.00           N  
HETATM    3  C2  UNL     1       7.852   1.082  -1.251  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.664   0.351  -1.190  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.006  -0.115   0.026  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.625  -0.282   0.204  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.361  -0.737   1.479  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.214  -1.073   2.164  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.927  -0.923   1.596  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.886  -1.806   2.071  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.362  -1.045   2.459  1.00  0.00           C  
HETATM   12  N3  UNL     1      -0.714  -0.233   1.311  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.971  -0.373   0.666  1.00  0.00           C  
HETATM   14  N4  UNL     1      -2.300   0.367  -0.407  1.00  0.00           N  
HETATM   15  C11 UNL     1      -3.502   0.229  -1.017  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.436  -0.680  -0.557  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.752  -0.827  -1.230  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.517  -1.171  -2.703  1.00  0.00           C  
HETATM   19  N5  UNL     1      -6.474  -1.875  -0.562  1.00  0.00           N  
HETATM   20  C15 UNL     1      -6.499   0.438  -1.109  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.866   0.866   0.149  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.571   2.048   0.328  1.00  0.00           C  
HETATM   23  C18 UNL     1      -7.905   2.798  -0.775  1.00  0.00           C  
HETATM   24  F1  UNL     1      -8.588   3.960  -0.707  1.00  0.00           F  
HETATM   25  C19 UNL     1      -7.533   2.360  -2.028  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.839   1.197  -2.212  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.086  -1.432   0.543  1.00  0.00           C  
HETATM   28  N6  UNL     1      -2.879  -1.258   1.116  1.00  0.00           N  
HETATM   29  C22 UNL     1       0.259   0.724   0.848  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.632   0.083   0.629  1.00  0.00           C  
HETATM   31  N7  UNL     1       3.297  -1.524   3.454  1.00  0.00           N  
HETATM   32  C24 UNL     1       4.493  -1.632   4.034  1.00  0.00           C  
HETATM   33  N8  UNL     1       5.595  -1.299   3.350  1.00  0.00           N  
HETATM   34  N9  UNL     1       5.558  -0.860   2.102  1.00  0.00           N  
HETATM   35  C25 UNL     1       6.543  -0.487   1.232  1.00  0.00           C  
HETATM   36  C26 UNL     1       6.300   0.196  -2.506  1.00  0.00           C  
HETATM   37  N10 UNL     1       7.204   0.791  -3.298  1.00  0.00           N  
HETATM   38  H1  UNL     1       9.696   1.629  -3.983  1.00  0.00           H  
HETATM   39  H2  UNL     1      10.137   2.017  -2.299  1.00  0.00           H  
HETATM   40  H3  UNL     1       9.066   3.151  -3.152  1.00  0.00           H  
HETATM   41  H4  UNL     1       8.427   1.389  -0.386  1.00  0.00           H  
HETATM   42  H5  UNL     1       3.923  -0.079  -0.591  1.00  0.00           H  
HETATM   43  H6  UNL     1       0.616  -2.550   1.298  1.00  0.00           H  
HETATM   44  H7  UNL     1       1.194  -2.384   2.966  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.201  -0.457   3.372  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.145  -1.792   2.681  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.778   0.823  -1.886  1.00  0.00           H  
HETATM   48  H11 UNL     1      -4.823  -0.429  -3.146  1.00  0.00           H  
HETATM   49  H12 UNL     1      -4.956  -2.146  -2.710  1.00  0.00           H  
HETATM   50  H13 UNL     1      -6.471  -1.267  -3.239  1.00  0.00           H  
HETATM   51  H14 UNL     1      -6.927  -1.555   0.298  1.00  0.00           H  
HETATM   52  H15 UNL     1      -7.081  -2.432  -1.193  1.00  0.00           H  
HETATM   53  H16 UNL     1      -6.629   0.316   1.049  1.00  0.00           H  
HETATM   54  H17 UNL     1      -7.863   2.393   1.308  1.00  0.00           H  
HETATM   55  H18 UNL     1      -7.780   2.929  -2.930  1.00  0.00           H  
HETATM   56  H19 UNL     1      -6.530   0.819  -3.170  1.00  0.00           H  
HETATM   57  H20 UNL     1      -4.808  -2.156   0.924  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.101   1.172  -0.083  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.389   1.467   1.673  1.00  0.00           H  
HETATM   60  H23 UNL     1       1.619  -0.261  -0.415  1.00  0.00           H  
HETATM   61  H24 UNL     1       2.351   0.948   0.694  1.00  0.00           H  
HETATM   62  H25 UNL     1       4.564  -1.997   5.079  1.00  0.00           H  
HETATM   63  H26 UNL     1       7.599  -0.488   1.473  1.00  0.00           H  
HETATM   64  H27 UNL     1       5.426  -0.321  -2.858  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   37
CONECT    3    4    4   41
CONECT    4    5   36
CONECT    5    6   35   35
CONECT    6    7    7   42
CONECT    7    8   34
CONECT    8    9   31   31
CONECT    9   10   30
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   29
CONECT   13   14   14   28
CONECT   14   15
CONECT   15   16   16   47
CONECT   16   17   27
CONECT   17   18   19   20
CONECT   18   48   49   50
CONECT   19   51   52
CONECT   20   21   21   26
CONECT   21   22   53
CONECT   22   23   23   54
CONECT   23   24   25
CONECT   25   26   26   55
CONECT   26   56
CONECT   27   28   28   57
CONECT   29   30   58   59
CONECT   30   60   61
CONECT   31   32
CONECT   32   33   33   62
CONECT   33   34
CONECT   34   35
CONECT   35   63
CONECT   36   37   37   64
END

HMDB0304850
     RDKit          3D
Avapritinib
 64 69  0  0  0  0  0  0  0  0999 V2000
    9.3059    2.0666   -3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624    1.3389   -2.5339 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517    1.0817   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3510   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -0.1153    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -0.2821    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.7374    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -1.0726    2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -0.9235    1.5962 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -1.8058    2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -1.0454    2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -0.2329    1.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9712   -0.3727    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    0.3673   -0.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021    0.2290   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365   -0.6802   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7515   -0.8266   -1.2302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5165   -1.1705   -2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -1.8755   -0.5617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993    0.4377   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8660    0.8662    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710    2.0480    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9054    2.7984   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5881    3.9598   -0.7066 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5332    2.3597   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8390    1.1972   -2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -1.4319    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -1.2585    1.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    0.7239    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    0.0828    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -1.5241    3.4540 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -1.6321    4.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -1.2990    3.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579   -0.8600    2.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -0.4869    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    0.1960   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2036    0.7911   -3.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    1.6290   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1374    2.0168   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660    3.1513   -3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269    1.3892   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -0.0788   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -2.5505    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944   -2.3838    2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007   -0.4574    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -1.7920    2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    0.8233   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -0.4286   -3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563   -2.1465   -2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4709   -1.2670   -3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9275   -1.5552    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0812   -2.4317   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292    0.3159    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8633    2.3931    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7805    2.9288   -2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5297    0.8192   -3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084   -2.1563    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    1.1717   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    1.4666    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -0.2610   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.9482    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -1.9973    5.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987   -0.4882    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   -0.3211   -2.8577 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  1  0
  6  7  2  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  1
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  2  0
 12 29  1  0
 29 30  1  0
  8 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  2  0
 37  2  1  0
 35  5  2  0
 34  7  1  0
 30  9  1  0
 28 13  1  0
 26 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  6 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 15 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
 32 62  1  0
 35 63  1  0
 36 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S)-1-(4-Fluorophenyl)-1-(2-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrrolo(2,1-F)(1,2,4)triazin-4-yl)-1-piperazinyl)-5-pyrimidinyl)ethanamine	HMDB
BLU-285	HMDB
Ayvakit	HMDB

Chemical Formula

C₂₆H₂₇FN₁₀

Average Molecular Weight

498.57

Monoisotopic Molecular Weight

498.240419072

IUPAC Name

(1S)-1-(4-fluorophenyl)-1-(2-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl}pyrimidin-5-yl)ethan-1-amine

Traditional Name

(1S)-1-(4-fluorophenyl)-1-(2-{4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl}pyrimidin-5-yl)ethanamine

CAS Registry Number

Not Available

SMILES

CN1C=C(C=N1)C1=CN2N=CN=C(N3CCN(CC3)C3=NC=C(C=N3)[C@@](C)(N)C3=CC=C(F)C=C3)C2=C1

InChI Identifier

InChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1

InChI Key

DWYRIWUZIJHQKQ-SANMLTNESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Pyrrolo[2,1-f][1,2,4]triazine
Dialkylarylamine
Aralkylamine
Halobenzene
Fluorobenzene
Aminopyrimidine
1,2,4-triazine
Imidolactam
Benzenoid
Triazine
Substituted pyrrole
Pyrimidine
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Heteroaromatic compound
Pyrrole
Pyrazole
Azole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Organofluoride
Organohalogen compound
Primary aliphatic amine
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304850)

Process

Not Available

Role

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	2.68	ALOGPS
logP	3.26	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	8.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	164.55 m³·mol⁻¹	ChemAxon
Polarizability	53.26 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	220.711	32859911
AllCCS	[M+H-H2O]+	218.913	32859911
AllCCS	[M+Na]+	222.817	32859911
AllCCS	[M+NH4]+	222.351	32859911
AllCCS	[M-H]-	210.783	32859911
AllCCS	[M+Na-2H]-	211.725	32859911
AllCCS	[M+HCOO]-	212.908	32859911
DeepCCS	[M+H]+	220.867	30932474
DeepCCS	[M-H]-	218.472	30932474
DeepCCS	[M-2H]-	251.361	30932474
DeepCCS	[M+Na]+	226.788	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.6239 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.38 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1811.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	169.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	567.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	443.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	129.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1292.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	459.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1676.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	242.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	206.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avapritinib,1TMS,isomer #1	CN1C=C(C2=CN3N=CN=C(N4CCN(C5=NC=C([C@@](C)(N[Si](C)(C)C)C6=CC=C(F)C=C6)C=N5)CC4)C3=C2)C=N1	4964.1	Semi standard non polar	33892256
Avapritinib,1TMS,isomer #1	CN1C=C(C2=CN3N=CN=C(N4CCN(C5=NC=C([C@@](C)(N[Si](C)(C)C)C6=CC=C(F)C=C6)C=N5)CC4)C3=C2)C=N1	4497.6	Standard non polar	33892256
Avapritinib,1TMS,isomer #1	CN1C=C(C2=CN3N=CN=C(N4CCN(C5=NC=C([C@@](C)(N[Si](C)(C)C)C6=CC=C(F)C=C6)C=N5)CC4)C3=C2)C=N1	6154.4	Standard polar	33892256
Avapritinib,2TMS,isomer #1	CN1C=C(C2=CN3N=CN=C(N4CCN(C5=NC=C([C@](C)(C6=CC=C(F)C=C6)N([Si](C)(C)C)[Si](C)(C)C)C=N5)CC4)C3=C2)C=N1	4863.1	Semi standard non polar	33892256
Avapritinib,2TMS,isomer #1	CN1C=C(C2=CN3N=CN=C(N4CCN(C5=NC=C([C@](C)(C6=CC=C(F)C=C6)N([Si](C)(C)C)[Si](C)(C)C)C=N5)CC4)C3=C2)C=N1	4561.9	Standard non polar	33892256
Avapritinib,2TMS,isomer #1	CN1C=C(C2=CN3N=CN=C(N4CCN(C5=NC=C([C@](C)(C6=CC=C(F)C=C6)N([Si](C)(C)C)[Si](C)(C)C)C=N5)CC4)C3=C2)C=N1	5977.1	Standard polar	33892256
Avapritinib,1TBDMS,isomer #1	CN1C=C(C2=CN3N=CN=C(N4CCN(C5=NC=C([C@@](C)(N[Si](C)(C)C(C)(C)C)C6=CC=C(F)C=C6)C=N5)CC4)C3=C2)C=N1	5167.0	Semi standard non polar	33892256
Avapritinib,1TBDMS,isomer #1	CN1C=C(C2=CN3N=CN=C(N4CCN(C5=NC=C([C@@](C)(N[Si](C)(C)C(C)(C)C)C6=CC=C(F)C=C6)C=N5)CC4)C3=C2)C=N1	4688.1	Standard non polar	33892256
Avapritinib,1TBDMS,isomer #1	CN1C=C(C2=CN3N=CN=C(N4CCN(C5=NC=C([C@@](C)(N[Si](C)(C)C(C)(C)C)C6=CC=C(F)C=C6)C=N5)CC4)C3=C2)C=N1	6115.6	Standard polar	33892256
Avapritinib,2TBDMS,isomer #1	CN1C=C(C2=CN3N=CN=C(N4CCN(C5=NC=C([C@](C)(C6=CC=C(F)C=C6)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=N5)CC4)C3=C2)C=N1	5197.1	Semi standard non polar	33892256
Avapritinib,2TBDMS,isomer #1	CN1C=C(C2=CN3N=CN=C(N4CCN(C5=NC=C([C@](C)(C6=CC=C(F)C=C6)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=N5)CC4)C3=C2)C=N1	4937.0	Standard non polar	33892256
Avapritinib,2TBDMS,isomer #1	CN1C=C(C2=CN3N=CN=C(N4CCN(C5=NC=C([C@](C)(C6=CC=C(F)C=C6)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=N5)CC4)C3=C2)C=N1	5890.7	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 - Avapritinib 10V, Positive-QTOF	splash10-0002-0000900000-7eec1695bf7c80f359d7	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avapritinib 20V, Positive-QTOF	splash10-001j-0000900000-50f9deeaae534800eba1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avapritinib 40V, Positive-QTOF	splash10-0aba-0230900000-b786b63816a901d66a7c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avapritinib 10V, Negative-QTOF	splash10-0002-0000900000-37c4d6c82907d4ca5f3a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avapritinib 20V, Negative-QTOF	splash10-01vk-0002900000-ed180145bd5ef942e7b5	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avapritinib 40V, Negative-QTOF	splash10-0901-0543900000-61acf3c906b629ae25c1	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

58828673

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Avapritinib

METLIN ID

Not Available

PubChem Compound

118023034

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 Avapritinib (HMDB0304850)

MOL for HMDB0304850 (Avapritinib)

3D MOL for HMDB0304850 (Avapritinib)

3D SDF for HMDB0304850 (Avapritinib)

3D-SDF for HMDB0304850 (Avapritinib)

PDB for HMDB0304850 (Avapritinib)

3D PDB for HMDB0304850 (Avapritinib)

SMILES for HMDB0304850 (Avapritinib)

INCHI for HMDB0304850 (Avapritinib)

Structure for HMDB0304850 (Avapritinib)

3D Structure for HMDB0304850 (Avapritinib)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra