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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:32:29 UTC

Update Date

2021-09-26 22:57:17 UTC

HMDB ID

HMDB0247536

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone

Description

3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone, also known as 6-(4-(3-(methylsulfonyl)benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-3,4-dihydroquinolin-2(1H)-one or PF228 CPD, belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on 3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1h)-quinolinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone 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


  Mrv1652309112102322D          

 34 37  0  0  0  0            999 V2000
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 34  1  0  0  0  0
M  END

HMDB0247536
     RDKit          3D
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethy...
 54 57  0  0  0  0  0  0  0  0999 V2000
    7.9592    1.0691    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058   -0.6251    0.8983 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8077   -0.7445    2.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658   -1.5281    0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.8917   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450   -1.3528   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034   -1.5665   -2.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -1.3360   -2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600   -0.8713   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.6196   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    0.5679   -0.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    0.9847    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.2761   -0.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.6891    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -0.0442   -0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    0.1976    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680    1.2437    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    1.4161    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4642    0.5491    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321   -0.5019   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475   -0.6613   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9787   -1.4483   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2008   -1.5960   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7767   -0.2464    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9383    0.0500   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8759    0.7225    0.6478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    1.7840    0.9622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    2.5216    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    2.1185    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    2.8945    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    3.9780    2.2812 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    2.1109    2.3054 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    3.3710    0.3975 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -0.6529   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    1.6739    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5197    1.4009    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919    1.0532   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929   -1.5373   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219   -1.9322   -3.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -1.5136   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -1.4744   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -0.4971   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    1.1177    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   -0.9073   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    1.9763    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278    2.2468    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413   -1.5237   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2269   -1.0025   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364   -2.4122   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9162   -2.3034   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450   -1.9861    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1831    1.5192    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    3.4044    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -0.2973    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 14 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  9 34  2  0
 34  5  1  0
 29 12  1  0
 21 16  1  0
 26 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
 28 53  1  0
 34 54  1  0
M  END


  Mrv1652309112102322D          

 34 37  0  0  0  0            999 V2000
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247536

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)C1=CC=CC(CNC2=NC(NC3=CC4=C(NC(=O)CC4)C=C3)=NC=C2C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20F3N5O3S/c1-34(32,33)16-4-2-3-13(9-16)11-26-20-17(22(23,24)25)12-27-21(30-20)28-15-6-7-18-14(10-15)5-8-19(31)29-18/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,29,31)(H2,26,27,28,30)

> <INCHI_KEY>
HESLKTSGTIBHJU-UHFFFAOYSA-N

> <FORMULA>
C22H20F3N5O3S

> <MOLECULAR_WEIGHT>
491.49

> <EXACT_MASS>
491.123895187

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.31723779923594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(4-{[(3-methanesulfonylphenyl)methyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.221686088

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.536367398699145

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.338436655695158

> <JCHEM_PKA_STRONGEST_BASIC>
4.259746956618071

> <JCHEM_POLAR_SURFACE_AREA>
113.08000000000001

> <JCHEM_REFRACTIVITY>
124.3796

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4-{[(3-methanesulfonylphenyl)methyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-3,4-dihydro-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247536
     RDKit          3D
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethy...
 54 57  0  0  0  0  0  0  0  0999 V2000
    7.9592    1.0691    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058   -0.6251    0.8983 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8077   -0.7445    2.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658   -1.5281    0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.8917   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450   -1.3528   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034   -1.5665   -2.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -1.3360   -2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600   -0.8713   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.6196   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    0.5679   -0.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    0.9847    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.2761   -0.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.6891    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -0.0442   -0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    0.1976    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680    1.2437    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    1.4161    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4642    0.5491    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321   -0.5019   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475   -0.6613   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9787   -1.4483   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2008   -1.5960   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7767   -0.2464    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9383    0.0500   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8759    0.7225    0.6478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    1.7840    0.9622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    2.5216    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    2.1185    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    2.8945    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    3.9780    2.2812 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    2.1109    2.3054 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    3.3710    0.3975 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -0.6529   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    1.6739    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5197    1.4009    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919    1.0532   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929   -1.5373   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219   -1.9322   -3.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -1.5136   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -1.4744   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -0.4971   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    1.1177    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   -0.9073   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    1.9763    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278    2.2468    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413   -1.5237   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2269   -1.0025   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364   -2.4122   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9162   -2.3034   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450   -1.9861    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1831    1.5192    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    3.4044    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -0.2973    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 14 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  9 34  2  0
 34  5  1  0
 29 12  1  0
 21 16  1  0
 26 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
 28 53  1  0
 34 54  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     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -9.336   6.930   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0     -10.106   5.596   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -8.566   8.264   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0      -9.336   0.770   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0      -7.232   1.334   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0      -8.772  -1.334   0.000  0.00  0.00           F+0
HETATM   23  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   15   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   26                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0247536
HETATM    1  C1  UNL     1       7.959   1.069   0.730  1.00  0.00           C  
HETATM    2  S1  UNL     1       7.406  -0.625   0.898  1.00  0.00           S  
HETATM    3  O1  UNL     1       6.808  -0.744   2.271  1.00  0.00           O  
HETATM    4  O2  UNL     1       8.566  -1.528   0.687  1.00  0.00           O  
HETATM    5  C2  UNL     1       6.210  -0.892  -0.349  1.00  0.00           C  
HETATM    6  C3  UNL     1       6.645  -1.353  -1.575  1.00  0.00           C  
HETATM    7  C4  UNL     1       5.703  -1.567  -2.569  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.375  -1.336  -2.370  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.960  -0.871  -1.126  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.537  -0.620  -0.890  1.00  0.00           C  
HETATM   11  N1  UNL     1       2.399   0.568  -0.074  1.00  0.00           N  
HETATM   12  C8  UNL     1       1.074   0.985   0.282  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.001   0.276  -0.139  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.237   0.689   0.212  1.00  0.00           C  
HETATM   15  N3  UNL     1      -2.360  -0.044  -0.223  1.00  0.00           N  
HETATM   16  C10 UNL     1      -3.715   0.198   0.018  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.168   1.244   0.755  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.552   1.416   0.951  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.464   0.549   0.413  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.032  -0.502  -0.328  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.648  -0.661  -0.515  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.979  -1.448  -0.956  1.00  0.00           C  
HETATM   23  C17 UNL     1      -8.201  -1.596  -0.097  1.00  0.00           C  
HETATM   24  C18 UNL     1      -8.777  -0.246   0.078  1.00  0.00           C  
HETATM   25  O3  UNL     1      -9.938   0.050  -0.233  1.00  0.00           O  
HETATM   26  N4  UNL     1      -7.876   0.722   0.648  1.00  0.00           N  
HETATM   27  N5  UNL     1      -1.342   1.784   0.962  1.00  0.00           N  
HETATM   28  C19 UNL     1      -0.310   2.522   1.405  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.962   2.119   1.059  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.162   2.894   1.518  1.00  0.00           C  
HETATM   31  F1  UNL     1       1.734   3.978   2.281  1.00  0.00           F  
HETATM   32  F2  UNL     1       2.946   2.111   2.305  1.00  0.00           F  
HETATM   33  F3  UNL     1       2.818   3.371   0.397  1.00  0.00           F  
HETATM   34  C22 UNL     1       4.877  -0.653  -0.127  1.00  0.00           C  
HETATM   35  H1  UNL     1       7.075   1.674   0.505  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.520   1.401   1.623  1.00  0.00           H  
HETATM   37  H3  UNL     1       8.692   1.053  -0.128  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.693  -1.537  -1.740  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.022  -1.932  -3.551  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.673  -1.514  -3.166  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.028  -1.474  -0.368  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.962  -0.497  -1.852  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.197   1.118   0.254  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.109  -0.907  -0.824  1.00  0.00           H  
HETATM   45  H11 UNL     1      -3.523   1.976   1.218  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.928   2.247   1.538  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.341  -1.524  -1.119  1.00  0.00           H  
HETATM   48  H14 UNL     1      -7.227  -1.002  -1.958  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.436  -2.412  -1.093  1.00  0.00           H  
HETATM   50  H16 UNL     1      -8.916  -2.303  -0.568  1.00  0.00           H  
HETATM   51  H17 UNL     1      -7.845  -1.986   0.893  1.00  0.00           H  
HETATM   52  H18 UNL     1      -8.183   1.519   1.201  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.431   3.404   2.012  1.00  0.00           H  
HETATM   54  H20 UNL     1       4.533  -0.297   0.821  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   34
CONECT    6    7   38
CONECT    7    8    8   39
CONECT    8    9   40
CONECT    9   10   34   34
CONECT   10   11   41   42
CONECT   11   12   43
CONECT   12   13   13   29
CONECT   13   14
CONECT   14   15   27   27
CONECT   15   16   44
CONECT   16   17   17   21
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   26
CONECT   20   21   21   22
CONECT   21   47
CONECT   22   23   48   49
CONECT   23   24   50   51
CONECT   24   25   25   26
CONECT   26   52
CONECT   27   28
CONECT   28   29   29   53
CONECT   29   30
CONECT   30   31   32   33
CONECT   34   54
END

HMDB0247536
     RDKit          3D
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethy...
 54 57  0  0  0  0  0  0  0  0999 V2000
    7.9592    1.0691    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058   -0.6251    0.8983 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8077   -0.7445    2.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658   -1.5281    0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.8917   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450   -1.3528   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034   -1.5665   -2.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -1.3360   -2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600   -0.8713   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.6196   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    0.5679   -0.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    0.9847    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.2761   -0.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.6891    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -0.0442   -0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    0.1976    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680    1.2437    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    1.4161    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4642    0.5491    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321   -0.5019   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475   -0.6613   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9787   -1.4483   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2008   -1.5960   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7767   -0.2464    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9383    0.0500   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8759    0.7225    0.6478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    1.7840    0.9622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    2.5216    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    2.1185    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    2.8945    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    3.9780    2.2812 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    2.1109    2.3054 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    3.3710    0.3975 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -0.6529   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    1.6739    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5197    1.4009    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919    1.0532   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6929   -1.5373   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219   -1.9322   -3.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -1.5136   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -1.4744   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -0.4971   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    1.1177    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   -0.9073   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    1.9763    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278    2.2468    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413   -1.5237   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2269   -1.0025   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364   -2.4122   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9162   -2.3034   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450   -1.9861    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1831    1.5192    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    3.4044    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -0.2973    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 14 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  9 34  2  0
 34  5  1  0
 29 12  1  0
 21 16  1  0
 26 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
 28 53  1  0
 34 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dihydro-6-[[4-[[[3-(methylsulphonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone	Generator
6-(4-(3-(Methylsulfonyl)benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-3,4-dihydroquinolin-2(1H)-one	HMDB
PF228 CPD	HMDB

Chemical Formula

C₂₂H₂₀F₃N₅O₃S

Average Molecular Weight

491.49

Monoisotopic Molecular Weight

491.123895187

IUPAC Name

6-[(4-{[(3-methanesulfonylphenyl)methyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-1,2,3,4-tetrahydroquinolin-2-one

Traditional Name

6-[(4-{[(3-methanesulfonylphenyl)methyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-3,4-dihydro-1H-quinolin-2-one

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)C1=CC=CC(CNC2=NC(NC3=CC4=C(NC(=O)CC4)C=C3)=NC=C2C(F)(F)F)=C1

InChI Identifier

InChI=1S/C22H20F3N5O3S/c1-34(32,33)16-4-2-3-13(9-16)11-26-20-17(22(23,24)25)12-27-21(30-20)28-15-6-7-18-14(10-15)5-8-19(31)29-18/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,29,31)(H2,26,27,28,30)

InChI Key

HESLKTSGTIBHJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Tetrahydroquinolone
Tetrahydroquinoline
Benzenesulfonyl group
Benzylamine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Imidolactam
Benzenoid
Pyrimidine
Monocyclic benzene moiety
Heteroaromatic compound
Sulfonyl
Sulfone
Secondary carboxylic acid amide
Amino acid or derivatives
Lactam
Carboxamide group
Azacycle
Secondary amine
Carboxylic acid derivative
Alkyl fluoride
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alkyl halide
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	3.9	ALOGPS
logP	3.22	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.34	ChemAxon
pKa (Strongest Basic)	4.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.08 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.38 m³·mol⁻¹	ChemAxon
Polarizability	46.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	202.816	30932474
DeepCCS	[M-H]-	200.421	30932474
DeepCCS	[M-2H]-	233.303	30932474
DeepCCS	[M+Na]+	208.729	30932474
AllCCS	[M+H]+	210.3	32859911
AllCCS	[M+H-H2O]+	208.3	32859911
AllCCS	[M+NH4]+	212.1	32859911
AllCCS	[M+Na]+	212.6	32859911
AllCCS	[M-H]-	202.2	32859911
AllCCS	[M+Na-2H]-	202.5	32859911
AllCCS	[M+HCOO]-	202.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.4007 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2283.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	203.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	152.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	523.1 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	715.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	82.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	994.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	434.9 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	1387.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	387.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	247.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	184.2 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	121.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone	CS(=O)(=O)C1=CC=CC(CNC2=NC(NC3=CC4=C(NC(=O)CC4)C=C3)=NC=C2C(F)(F)F)=C1	6161.1	Standard polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone	CS(=O)(=O)C1=CC=CC(CNC2=NC(NC3=CC4=C(NC(=O)CC4)C=C3)=NC=C2C(F)(F)F)=C1	4367.8	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone	CS(=O)(=O)C1=CC=CC(CNC2=NC(NC3=CC4=C(NC(=O)CC4)C=C3)=NC=C2C(F)(F)F)=C1	4293.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(NC2=CC=C3NC(=O)CCC3=C2)=NC=C1C(F)(F)F	4068.2	Semi standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(NC2=CC=C3NC(=O)CCC3=C2)=NC=C1C(F)(F)F	3633.5	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(NC2=CC=C3NC(=O)CCC3=C2)=NC=C1C(F)(F)F	5251.8	Standard polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2NC(=O)CCC2=C1)C1=NC=C(C(F)(F)F)C(NCC2=CC=CC(S(C)(=O)=O)=C2)=N1	4025.1	Semi standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2NC(=O)CCC2=C1)C1=NC=C(C(F)(F)F)C(NCC2=CC=CC(S(C)(=O)=O)=C2)=N1	3562.1	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2NC(=O)CCC2=C1)C1=NC=C(C(F)(F)F)C(NCC2=CC=CC(S(C)(=O)=O)=C2)=N1	5093.1	Standard polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TMS,isomer #3	C[Si](C)(C)N1C(=O)CCC2=CC(NC3=NC=C(C(F)(F)F)C(NCC4=CC=CC(S(C)(=O)=O)=C4)=N3)=CC=C21	4061.2	Semi standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TMS,isomer #3	C[Si](C)(C)N1C(=O)CCC2=CC(NC3=NC=C(C(F)(F)F)C(NCC4=CC=CC(S(C)(=O)=O)=C4)=N3)=CC=C21	3642.9	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TMS,isomer #3	C[Si](C)(C)N1C(=O)CCC2=CC(NC3=NC=C(C(F)(F)F)C(NCC4=CC=CC(S(C)(=O)=O)=C4)=N3)=CC=C21	5105.2	Standard polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(N(C2=CC=C3NC(=O)CCC3=C2)[Si](C)(C)C)=NC=C1C(F)(F)F	3927.3	Semi standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(N(C2=CC=C3NC(=O)CCC3=C2)[Si](C)(C)C)=NC=C1C(F)(F)F	3688.0	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(N(C2=CC=C3NC(=O)CCC3=C2)[Si](C)(C)C)=NC=C1C(F)(F)F	4681.0	Standard polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TMS,isomer #2	C[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(NC2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C)=NC=C1C(F)(F)F	3864.2	Semi standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TMS,isomer #2	C[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(NC2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C)=NC=C1C(F)(F)F	3774.0	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TMS,isomer #2	C[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(NC2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C)=NC=C1C(F)(F)F	4690.0	Standard polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TMS,isomer #3	C[Si](C)(C)N1C(=O)CCC2=CC(N(C3=NC=C(C(F)(F)F)C(NCC4=CC=CC(S(C)(=O)=O)=C4)=N3)[Si](C)(C)C)=CC=C21	3854.0	Semi standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TMS,isomer #3	C[Si](C)(C)N1C(=O)CCC2=CC(N(C3=NC=C(C(F)(F)F)C(NCC4=CC=CC(S(C)(=O)=O)=C4)=N3)[Si](C)(C)C)=CC=C21	3710.8	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TMS,isomer #3	C[Si](C)(C)N1C(=O)CCC2=CC(N(C3=NC=C(C(F)(F)F)C(NCC4=CC=CC(S(C)(=O)=O)=C4)=N3)[Si](C)(C)C)=CC=C21	4556.3	Standard polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,3TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(N(C2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C)[Si](C)(C)C)=NC=C1C(F)(F)F	3724.4	Semi standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,3TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(N(C2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C)[Si](C)(C)C)=NC=C1C(F)(F)F	3831.7	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,3TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(N(C2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C)[Si](C)(C)C)=NC=C1C(F)(F)F	4191.0	Standard polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(NC2=CC=C3NC(=O)CCC3=C2)=NC=C1C(F)(F)F	4314.7	Semi standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(NC2=CC=C3NC(=O)CCC3=C2)=NC=C1C(F)(F)F	3850.0	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(NC2=CC=C3NC(=O)CCC3=C2)=NC=C1C(F)(F)F	5244.1	Standard polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2NC(=O)CCC2=C1)C1=NC=C(C(F)(F)F)C(NCC2=CC=CC(S(C)(=O)=O)=C2)=N1	4298.9	Semi standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2NC(=O)CCC2=C1)C1=NC=C(C(F)(F)F)C(NCC2=CC=CC(S(C)(=O)=O)=C2)=N1	3777.5	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2NC(=O)CCC2=C1)C1=NC=C(C(F)(F)F)C(NCC2=CC=CC(S(C)(=O)=O)=C2)=N1	5065.5	Standard polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCC2=CC(NC3=NC=C(C(F)(F)F)C(NCC4=CC=CC(S(C)(=O)=O)=C4)=N3)=CC=C21	4347.2	Semi standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCC2=CC(NC3=NC=C(C(F)(F)F)C(NCC4=CC=CC(S(C)(=O)=O)=C4)=N3)=CC=C21	3871.8	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCC2=CC(NC3=NC=C(C(F)(F)F)C(NCC4=CC=CC(S(C)(=O)=O)=C4)=N3)=CC=C21	5072.1	Standard polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(N(C2=CC=C3NC(=O)CCC3=C2)[Si](C)(C)C(C)(C)C)=NC=C1C(F)(F)F	4361.6	Semi standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(N(C2=CC=C3NC(=O)CCC3=C2)[Si](C)(C)C(C)(C)C)=NC=C1C(F)(F)F	4097.4	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(N(C2=CC=C3NC(=O)CCC3=C2)[Si](C)(C)C(C)(C)C)=NC=C1C(F)(F)F	4722.6	Standard polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(NC2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C(C)(C)C)=NC=C1C(F)(F)F	4328.1	Semi standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(NC2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C(C)(C)C)=NC=C1C(F)(F)F	4204.7	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(NC2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C(C)(C)C)=NC=C1C(F)(F)F	4722.7	Standard polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCC2=CC(N(C3=NC=C(C(F)(F)F)C(NCC4=CC=CC(S(C)(=O)=O)=C4)=N3)[Si](C)(C)C(C)(C)C)=CC=C21	4333.0	Semi standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCC2=CC(N(C3=NC=C(C(F)(F)F)C(NCC4=CC=CC(S(C)(=O)=O)=C4)=N3)[Si](C)(C)C(C)(C)C)=CC=C21	4142.4	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCC2=CC(N(C3=NC=C(C(F)(F)F)C(NCC4=CC=CC(S(C)(=O)=O)=C4)=N3)[Si](C)(C)C(C)(C)C)=CC=C21	4582.5	Standard polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(N(C2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=C1C(F)(F)F	4370.5	Semi standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(N(C2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=C1C(F)(F)F	4456.0	Standard non polar	33892256
3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CC(S(C)(=O)=O)=C1)C1=NC(N(C2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC=C1C(F)(F)F	4302.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0201900000-817dbb6fbf159dc15549	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone 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 - 3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone 10V, Positive-QTOF	splash10-0006-0000900000-99bfa01da722dac9f631	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone 20V, Positive-QTOF	splash10-0006-0000900000-949b01ca4eded70bd10b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone 40V, Positive-QTOF	splash10-006x-9502700000-ebc523b4b2e1a26a8a2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone 10V, Negative-QTOF	splash10-0006-0000900000-74d8a101458d8d3bc777	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone 20V, Negative-QTOF	splash10-0006-0101900000-aeb997edd1a23b9aff59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone 40V, Negative-QTOF	splash10-0a4i-3926000000-9f17fe8adc9d358e9fb8	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

9787637

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11612883

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 3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone (HMDB0247536)

MOL for HMDB0247536 (3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone)

3D MOL for HMDB0247536 (3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone)

3D SDF for HMDB0247536 (3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone)

3D-SDF for HMDB0247536 (3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone)

PDB for HMDB0247536 (3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone)

3D PDB for HMDB0247536 (3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone)

SMILES for HMDB0247536 (3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone)

INCHI for HMDB0247536 (3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone)

Structure for HMDB0247536 (3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone)

3D Structure for HMDB0247536 (3,4-Dihydro-6-[[4-[[[3-(methylsulfonyl)phenyl]methyl]amino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-2(1H)-quinolinone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra