Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:51:24 UTC

Update Date

2021-09-26 22:58:50 UTC

HMDB ID

HMDB0248507

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate

Description

Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112103512D          

 33 36  0  0  0  0            999 V2000
    6.8513    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -4.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -3.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 F   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END

HMDB0248507
     RDKit          3D
Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidi...
 57 60  0  0  0  0  0  0  0  0999 V2000
   -8.6499   -1.1970   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1225    0.1284    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6475    0.2716    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7086    0.0662    0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230    0.9166   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5079    1.7544   -1.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065    0.8213   -0.6181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -0.1564    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -0.8486   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    0.2660   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.3197   -1.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -0.5136   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -1.2999   -2.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -1.5269   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -1.0185   -1.3423 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.2482   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.0090   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.8184    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    1.0423    1.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    0.3905    0.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    0.3453    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -0.8464    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -0.8832    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    0.2883    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2022    0.2118    1.8910 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.1157    0.1198    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4585   -1.0164    2.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509    1.4318    2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8448    1.4987    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    1.5085    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854    2.6916    0.8711 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    1.1909   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    1.7320   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2625   -2.0327    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2849   -1.2726   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7468   -1.1450   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4956    0.9083   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8127   -0.7642    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8427    0.7355    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5418    0.8950    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -0.9341    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    0.2775    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -1.1177   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -1.6749   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    0.8926    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -2.1572   -3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    1.2233    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -1.7668    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2240   -1.8626    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0873   -0.3933    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5571   -0.5337   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    1.1343   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    2.4204    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    2.0422   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    0.7015   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268    2.0071   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    2.6816   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  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  2  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  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
 24 29  1  0
 29 30  2  0
 30 31  1  0
 10 32  1  0
 32 33  1  0
 33  7  1  0
 17 12  1  0
 30 21  1  0
 20 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 14 46  1  0
 18 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 29 53  1  0
 32 54  1  0
 32 55  1  0
 33 56  1  0
 33 57  1  0
M  END

  Mrv1652309112103512D          

 33 36  0  0  0  0            999 V2000
    6.8513    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -4.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -3.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 F   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248507

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(=O)N1CCC(CC1)OC1=NC=NC2=C1C=NN2C1=C(F)C=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3

> <INCHI_KEY>
XTRUQJBVQBUKSQ-UHFFFAOYSA-N

> <FORMULA>
C21H24FN5O5S

> <MOLECULAR_WEIGHT>
477.51

> <EXACT_MASS>
477.14821823

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.994995076585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 4-{[1-(2-fluoro-4-methanesulfonylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}piperidine-1-carboxylate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.5880652206666674

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.714926170995152

> <JCHEM_PKA_STRONGEST_BASIC>
1.4973580929464778

> <JCHEM_POLAR_SURFACE_AREA>
116.50999999999999

> <JCHEM_REFRACTIVITY>
118.87429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 4-{[1-(2-fluoro-4-methanesulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy}piperidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248507
     RDKit          3D
Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidi...
 57 60  0  0  0  0  0  0  0  0999 V2000
   -8.6499   -1.1970   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1225    0.1284    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6475    0.2716    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7086    0.0662    0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230    0.9166   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5079    1.7544   -1.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065    0.8213   -0.6181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -0.1564    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -0.8486   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    0.2660   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.3197   -1.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -0.5136   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -1.2999   -2.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -1.5269   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -1.0185   -1.3423 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.2482   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.0090   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.8184    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    1.0423    1.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    0.3905    0.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    0.3453    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -0.8464    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -0.8832    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    0.2883    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2022    0.2118    1.8910 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.1157    0.1198    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4585   -1.0164    2.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509    1.4318    2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8448    1.4987    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    1.5085    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854    2.6916    0.8711 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    1.1909   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    1.7320   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2625   -2.0327    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2849   -1.2726   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7468   -1.1450   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4956    0.9083   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8127   -0.7642    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8427    0.7355    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5418    0.8950    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -0.9341    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    0.2775    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -1.1177   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -1.6749   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    0.8926    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -2.1572   -3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    1.2233    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -1.7668    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2240   -1.8626    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0873   -0.3933    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5571   -0.5337   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    1.1343   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    2.4204    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    2.0422   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    0.7015   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268    2.0071   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    2.6816   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  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  2  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  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
 24 29  1  0
 29 30  2  0
 30 31  1  0
 10 32  1  0
 32 33  1  0
 33  7  1  0
 17 12  1  0
 30 21  1  0
 20 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 14 46  1  0
 18 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 29 53  1  0
 32 54  1  0
 32 55  1  0
 33 56  1  0
 33 57  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      12.789  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.789   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.123   8.470   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.455   8.470   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.455   6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.789   6.160   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      10.122   6.160   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.417   0.770   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.877  -3.085   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.401  -4.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.895  -4.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.864  -3.725   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0       1.419  -6.334   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0       0.943  -7.799   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.046  -5.859   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.883  -6.810   0.000  0.00  0.00           C+0
HETATM   33  F   UNK     0       5.383  -2.765   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   24                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0248507
HETATM    1  C1  UNL     1      -8.650  -1.197  -0.527  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.122   0.128   0.032  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.647   0.272   1.436  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.709   0.066   0.074  1.00  0.00           O  
HETATM    5  C4  UNL     1      -5.923   0.917  -0.690  1.00  0.00           C  
HETATM    6  O2  UNL     1      -6.508   1.754  -1.430  1.00  0.00           O  
HETATM    7  N1  UNL     1      -4.507   0.821  -0.618  1.00  0.00           N  
HETATM    8  C5  UNL     1      -3.894  -0.156   0.246  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.818  -0.849  -0.564  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.775   0.266  -0.864  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.714  -0.320  -1.413  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.597  -0.514  -1.346  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.225  -1.300  -2.291  1.00  0.00           N  
HETATM   14  C9  UNL     1       2.545  -1.527  -2.268  1.00  0.00           C  
HETATM   15  N3  UNL     1       3.353  -1.019  -1.342  1.00  0.00           N  
HETATM   16  C10 UNL     1       2.818  -0.248  -0.396  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.442   0.009  -0.391  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.256   0.818   0.701  1.00  0.00           C  
HETATM   19  N4  UNL     1       2.445   1.042   1.325  1.00  0.00           N  
HETATM   20  N5  UNL     1       3.371   0.390   0.647  1.00  0.00           N  
HETATM   21  C13 UNL     1       4.763   0.345   0.944  1.00  0.00           C  
HETATM   22  C14 UNL     1       5.423  -0.846   1.134  1.00  0.00           C  
HETATM   23  C15 UNL     1       6.786  -0.883   1.425  1.00  0.00           C  
HETATM   24  C16 UNL     1       7.487   0.288   1.524  1.00  0.00           C  
HETATM   25  S1  UNL     1       9.202   0.212   1.891  1.00  0.00           S  
HETATM   26  C17 UNL     1      10.116   0.120   0.391  1.00  0.00           C  
HETATM   27  O4  UNL     1       9.458  -1.016   2.715  1.00  0.00           O  
HETATM   28  O5  UNL     1       9.651   1.432   2.646  1.00  0.00           O  
HETATM   29  C18 UNL     1       6.845   1.499   1.337  1.00  0.00           C  
HETATM   30  C19 UNL     1       5.494   1.509   1.050  1.00  0.00           C  
HETATM   31  F1  UNL     1       4.885   2.692   0.871  1.00  0.00           F  
HETATM   32  C20 UNL     1      -2.427   1.191  -1.893  1.00  0.00           C  
HETATM   33  C21 UNL     1      -3.734   1.732  -1.434  1.00  0.00           C  
HETATM   34  H1  UNL     1      -8.263  -2.033   0.060  1.00  0.00           H  
HETATM   35  H2  UNL     1      -8.285  -1.273  -1.582  1.00  0.00           H  
HETATM   36  H3  UNL     1      -9.747  -1.145  -0.558  1.00  0.00           H  
HETATM   37  H4  UNL     1      -8.496   0.908  -0.658  1.00  0.00           H  
HETATM   38  H5  UNL     1      -8.813  -0.764   1.848  1.00  0.00           H  
HETATM   39  H6  UNL     1      -7.843   0.735   2.068  1.00  0.00           H  
HETATM   40  H7  UNL     1      -9.542   0.895   1.495  1.00  0.00           H  
HETATM   41  H8  UNL     1      -4.631  -0.934   0.524  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.488   0.278   1.182  1.00  0.00           H  
HETATM   43  H10 UNL     1      -3.261  -1.118  -1.545  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.342  -1.675  -0.043  1.00  0.00           H  
HETATM   45  H12 UNL     1      -1.680   0.893   0.043  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.034  -2.157  -3.029  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.330   1.223   1.031  1.00  0.00           H  
HETATM   48  H15 UNL     1       4.874  -1.767   1.057  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.224  -1.863   1.559  1.00  0.00           H  
HETATM   50  H17 UNL     1      11.087  -0.393   0.596  1.00  0.00           H  
HETATM   51  H18 UNL     1       9.557  -0.534  -0.311  1.00  0.00           H  
HETATM   52  H19 UNL     1      10.290   1.134  -0.003  1.00  0.00           H  
HETATM   53  H20 UNL     1       7.404   2.420   1.417  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.722   2.042  -2.011  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.479   0.701  -2.893  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.327   2.007  -2.332  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.618   2.682  -0.839  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   33
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   32   45
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14
CONECT   14   15   15   46
CONECT   15   16
CONECT   16   17   17   20
CONECT   17   18
CONECT   18   19   19   47
CONECT   19   20
CONECT   20   21
CONECT   21   22   22   30
CONECT   22   23   48
CONECT   23   24   24   49
CONECT   24   25   29
CONECT   25   26   27   27   28
CONECT   25   28
CONECT   26   50   51   52
CONECT   29   30   30   53
CONECT   30   31
CONECT   32   33   54   55
CONECT   33   56   57
END

HMDB0248507
     RDKit          3D
Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidi...
 57 60  0  0  0  0  0  0  0  0999 V2000
   -8.6499   -1.1970   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1225    0.1284    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6475    0.2716    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7086    0.0662    0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230    0.9166   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5079    1.7544   -1.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065    0.8213   -0.6181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -0.1564    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -0.8486   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    0.2660   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.3197   -1.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -0.5136   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -1.2999   -2.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -1.5269   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -1.0185   -1.3423 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.2482   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.0090   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.8184    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    1.0423    1.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    0.3905    0.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    0.3453    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -0.8464    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -0.8832    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    0.2883    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2022    0.2118    1.8910 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.1157    0.1198    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4585   -1.0164    2.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509    1.4318    2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8448    1.4987    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    1.5085    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854    2.6916    0.8711 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    1.1909   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    1.7320   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2625   -2.0327    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2849   -1.2726   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7468   -1.1450   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4956    0.9083   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8127   -0.7642    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8427    0.7355    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5418    0.8950    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -0.9341    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    0.2775    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615   -1.1177   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -1.6749   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    0.8926    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -2.1572   -3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    1.2233    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -1.7668    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2240   -1.8626    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0873   -0.3933    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5571   -0.5337   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    1.1343   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    2.4204    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    2.0422   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    0.7015   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268    2.0071   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    2.6816   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  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  2  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  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
 24 29  1  0
 29 30  2  0
 30 31  1  0
 10 32  1  0
 32 33  1  0
 33  7  1  0
 17 12  1  0
 30 21  1  0
 20 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 14 46  1  0
 18 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 29 53  1  0
 32 54  1  0
 32 55  1  0
 33 56  1  0
 33 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-D]pyrimidin-4-yloxy)piperidine-1-carboxylic acid	Generator
Isopropyl 4-(1-(2-fluoro-4-(methylsulphonyl)phenyl)-1H-pyrazolo[3,4-D]pyrimidin-4-yloxy)piperidine-1-carboxylate	Generator
Isopropyl 4-(1-(2-fluoro-4-(methylsulphonyl)phenyl)-1H-pyrazolo[3,4-D]pyrimidin-4-yloxy)piperidine-1-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₄FN₅O₅S

Average Molecular Weight

477.51

Monoisotopic Molecular Weight

477.14821823

IUPAC Name

propan-2-yl 4-{[1-(2-fluoro-4-methanesulfonylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}piperidine-1-carboxylate

Traditional Name

isopropyl 4-{[1-(2-fluoro-4-methanesulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy}piperidine-1-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)OC(=O)N1CCC(CC1)OC1=NC=NC2=C1C=NN2C1=C(F)C=C(C=C1)S(C)(=O)=O

InChI Identifier

InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3

InChI Key

XTRUQJBVQBUKSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Piperidinecarboxylic acid
Pyrazolo[3,4-d]pyrimidine
Pyrazolopyrimidine
Benzenesulfonyl group
Alkyl aryl ether
Fluorobenzene
Halobenzene
Benzenoid
Pyrimidine
Piperidine
Aryl halide
Monocyclic benzene moiety
Aryl fluoride
Carbamic acid ester
Sulfonyl
Sulfone
Heteroaromatic compound
Azacycle
Ether
Hydrocarbon derivative
Organofluoride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	2.14	ALOGPS
logP	1.59	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	19.71	ChemAxon
pKa (Strongest Basic)	1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	116.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.87 m³·mol⁻¹	ChemAxon
Polarizability	47.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	202.31	30932474
DeepCCS	[M-H]-	199.915	30932474
DeepCCS	[M-2H]-	232.796	30932474
DeepCCS	[M+Na]+	208.223	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate	CC(C)OC(=O)N1CCC(CC1)OC1=NC=NC2=C1C=NN2C1=C(F)C=C(C=C1)S(C)(=O)=O	5156.4	Standard polar	33892256
Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate	CC(C)OC(=O)N1CCC(CC1)OC1=NC=NC2=C1C=NN2C1=C(F)C=C(C=C1)S(C)(=O)=O	3640.2	Standard non polar	33892256
Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate	CC(C)OC(=O)N1CCC(CC1)OC1=NC=NC2=C1C=NN2C1=C(F)C=C(C=C1)S(C)(=O)=O	3775.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9426600000-d60578699fbf06423457	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate 10V, Positive-QTOF	splash10-004r-0000900000-b7e7716d3fc114695a36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate 20V, Positive-QTOF	splash10-054o-3008900000-9a2178642e731f733a2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate 40V, Positive-QTOF	splash10-001i-9303000000-bd35f3ac2da107af26fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate 10V, Negative-QTOF	splash10-004i-0000900000-593cc280889d09130df1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate 20V, Negative-QTOF	splash10-004i-0101900000-90190f2ddf07059c6169	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate 40V, Negative-QTOF	splash10-0a4i-9737200000-b05c5146c9f9be88e87c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

9880331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11705608

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate (HMDB0248507)

MOL for HMDB0248507 (Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate)

3D MOL for HMDB0248507 (Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate)

3D SDF for HMDB0248507 (Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate)

3D-SDF for HMDB0248507 (Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate)

PDB for HMDB0248507 (Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate)

3D PDB for HMDB0248507 (Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate)

SMILES for HMDB0248507 (Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate)

INCHI for HMDB0248507 (Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate)

Structure for HMDB0248507 (Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate)

3D Structure for HMDB0248507 (Isopropyl 4-(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra