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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:05:42 UTC

Update Date

2021-09-26 22:59:03 UTC

HMDB ID

HMDB0248664

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine

Description

This compound has been identified in human blood as reported by (PMID: 31557052 ). N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-n4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine 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


  Mrv1652310211601532D          

 41 45  0  0  0  0            999 V2000
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 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END

HMDB0248664
     RDKit          3D
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-m...
 81 85  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652310211601532D          

 41 45  0  0  0  0            999 V2000
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0248664

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1NC1=NC(NC2=CC=CC=C2S(=O)(=O)C(C)C)=NC=N1)N1CCC(CC1)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)

> <INCHI_KEY>
MGGBYMDAPCCKCT-UHFFFAOYSA-N

> <FORMULA>
C29H40N8O3S

> <MOLECULAR_WEIGHT>
580.75

> <EXACT_MASS>
580.294408354

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
64.07031511781943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.5907443035213156

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.062431556331944

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.541340448597705

> <JCHEM_PKA_STRONGEST_BASIC>
8.49121873895078

> <JCHEM_POLAR_SURFACE_AREA>
115.82

> <JCHEM_REFRACTIVITY>
164.78399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248664
     RDKit          3D
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-m...
 81 85  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -6.668 -10.010   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0      -5.128 -10.010   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -8.208 -10.010   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.001 -11.550   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.667 -13.860   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.000 -13.860   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   24   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0248664
HETATM    1  C1  UNL     1       1.772   4.481  -2.593  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.648   4.017  -1.879  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.444   2.678  -1.587  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.343   1.721  -1.987  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.160   0.385  -1.707  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.076  -0.613  -2.129  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.083  -1.939  -1.528  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.565  -2.304  -1.352  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.359  -1.047  -1.154  1.00  0.00           C  
HETATM   10  N2  UNL     1       5.678  -1.235  -0.644  1.00  0.00           N  
HETATM   11  C8  UNL     1       5.700  -1.803   0.660  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.148  -2.244   0.922  1.00  0.00           C  
HETATM   13  N3  UNL     1       7.961  -1.079   0.937  1.00  0.00           N  
HETATM   14  C10 UNL     1       8.206  -0.481   2.205  1.00  0.00           C  
HETATM   15  C11 UNL     1       7.846  -0.196  -0.167  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.436  -0.030  -0.676  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.406  -0.326  -2.510  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.052  -0.405  -3.185  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.021   0.059  -1.002  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.894   1.034  -0.595  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.721   2.364  -0.870  1.00  0.00           C  
HETATM   22  N4  UNL     1      -1.579   3.392  -0.445  1.00  0.00           N  
HETATM   23  C18 UNL     1      -2.888   3.255   0.022  1.00  0.00           C  
HETATM   24  N5  UNL     1      -3.533   4.374   0.451  1.00  0.00           N  
HETATM   25  C19 UNL     1      -4.803   4.329   0.871  1.00  0.00           C  
HETATM   26  N6  UNL     1      -5.447   3.168   0.868  1.00  0.00           N  
HETATM   27  C20 UNL     1      -4.866   1.993   0.449  1.00  0.00           C  
HETATM   28  N7  UNL     1      -5.659   0.845   0.524  1.00  0.00           N  
HETATM   29  C21 UNL     1      -5.275  -0.437   0.102  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.230  -0.739  -0.719  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.934  -2.013  -1.151  1.00  0.00           C  
HETATM   32  C24 UNL     1      -4.724  -3.057  -0.746  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.795  -2.816   0.082  1.00  0.00           C  
HETATM   34  C26 UNL     1      -6.065  -1.525   0.498  1.00  0.00           C  
HETATM   35  S1  UNL     1      -7.417  -1.260   1.559  1.00  0.00           S  
HETATM   36  O2  UNL     1      -8.101  -2.595   1.810  1.00  0.00           O  
HETATM   37  O3  UNL     1      -8.484  -0.394   0.928  1.00  0.00           O  
HETATM   38  C27 UNL     1      -6.950  -0.632   3.144  1.00  0.00           C  
HETATM   39  C28 UNL     1      -6.135  -1.658   3.920  1.00  0.00           C  
HETATM   40  C29 UNL     1      -8.219  -0.387   3.979  1.00  0.00           C  
HETATM   41  N8  UNL     1      -3.602   2.119   0.048  1.00  0.00           N  
HETATM   42  H1  UNL     1       1.869   3.945  -3.547  1.00  0.00           H  
HETATM   43  H2  UNL     1       2.658   4.352  -1.932  1.00  0.00           H  
HETATM   44  H3  UNL     1       1.660   5.571  -2.813  1.00  0.00           H  
HETATM   45  H4  UNL     1       2.251   1.991  -2.545  1.00  0.00           H  
HETATM   46  H5  UNL     1       1.541  -2.669  -2.131  1.00  0.00           H  
HETATM   47  H6  UNL     1       1.624  -1.841  -0.521  1.00  0.00           H  
HETATM   48  H7  UNL     1       3.656  -3.058  -0.576  1.00  0.00           H  
HETATM   49  H8  UNL     1       3.902  -2.770  -2.305  1.00  0.00           H  
HETATM   50  H9  UNL     1       3.758  -0.341  -0.506  1.00  0.00           H  
HETATM   51  H10 UNL     1       5.533  -0.966   1.394  1.00  0.00           H  
HETATM   52  H11 UNL     1       5.020  -2.632   0.857  1.00  0.00           H  
HETATM   53  H12 UNL     1       7.405  -2.915   0.106  1.00  0.00           H  
HETATM   54  H13 UNL     1       7.231  -2.737   1.909  1.00  0.00           H  
HETATM   55  H14 UNL     1       7.938  -1.232   3.007  1.00  0.00           H  
HETATM   56  H15 UNL     1       7.697   0.483   2.390  1.00  0.00           H  
HETATM   57  H16 UNL     1       9.324  -0.361   2.310  1.00  0.00           H  
HETATM   58  H17 UNL     1       8.524  -0.487  -0.997  1.00  0.00           H  
HETATM   59  H18 UNL     1       8.188   0.829   0.159  1.00  0.00           H  
HETATM   60  H19 UNL     1       6.538   0.266  -1.764  1.00  0.00           H  
HETATM   61  H20 UNL     1       5.892   0.813  -0.202  1.00  0.00           H  
HETATM   62  H21 UNL     1       4.634   0.739  -2.316  1.00  0.00           H  
HETATM   63  H22 UNL     1       5.135  -0.825  -3.164  1.00  0.00           H  
HETATM   64  H23 UNL     1       3.067  -1.286  -3.891  1.00  0.00           H  
HETATM   65  H24 UNL     1       2.878   0.526  -3.756  1.00  0.00           H  
HETATM   66  H25 UNL     1      -0.172  -0.969  -0.759  1.00  0.00           H  
HETATM   67  H26 UNL     1      -1.749   0.720  -0.017  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.205   4.406  -0.473  1.00  0.00           H  
HETATM   69  H28 UNL     1      -5.326   5.218   1.216  1.00  0.00           H  
HETATM   70  H29 UNL     1      -6.647   0.984   0.929  1.00  0.00           H  
HETATM   71  H30 UNL     1      -3.620   0.080  -1.068  1.00  0.00           H  
HETATM   72  H31 UNL     1      -3.098  -2.176  -1.792  1.00  0.00           H  
HETATM   73  H32 UNL     1      -4.502  -4.065  -1.078  1.00  0.00           H  
HETATM   74  H33 UNL     1      -6.410  -3.647   0.393  1.00  0.00           H  
HETATM   75  H34 UNL     1      -6.404   0.305   3.134  1.00  0.00           H  
HETATM   76  H35 UNL     1      -5.300  -2.068   3.338  1.00  0.00           H  
HETATM   77  H36 UNL     1      -5.798  -1.242   4.893  1.00  0.00           H  
HETATM   78  H37 UNL     1      -6.849  -2.492   4.129  1.00  0.00           H  
HETATM   79  H38 UNL     1      -7.856  -0.305   5.024  1.00  0.00           H  
HETATM   80  H39 UNL     1      -8.927  -1.211   3.921  1.00  0.00           H  
HETATM   81  H40 UNL     1      -8.643   0.600   3.687  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   45
CONECT    5    6   19   19
CONECT    6    7   18
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   17   50
CONECT   10   11   16
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   15
CONECT   14   55   56   57
CONECT   15   16   58   59
CONECT   16   60   61
CONECT   17   18   62   63
CONECT   18   64   65
CONECT   19   20   66
CONECT   20   21   21   67
CONECT   21   22
CONECT   22   23   68
CONECT   23   24   24   41
CONECT   24   25
CONECT   25   26   26   69
CONECT   26   27
CONECT   27   28   41   41
CONECT   28   29   70
CONECT   29   30   30   34
CONECT   30   31   71
CONECT   31   32   32   72
CONECT   32   33   73
CONECT   33   34   34   74
CONECT   34   35
CONECT   35   36   36   37   37
CONECT   35   38
CONECT   38   39   40   75
CONECT   39   76   77   78
CONECT   40   79   80   81
END

HMDB0248664
     RDKit          3D
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-m...
 81 85  0  0  0  0  0  0  0  0999 V2000
    1.7715    4.4809   -2.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    4.0167   -1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    2.6777   -1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.7213   -1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    0.3848   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761   -0.6128   -2.1291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -1.9393   -1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -2.3039   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -1.0466   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777   -1.2348   -0.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -1.8029    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477   -2.2441    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610   -1.0791    0.9374 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057   -0.4809    2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8459   -0.1961   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -0.0299   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.3259   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523   -0.4050   -3.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    0.0589   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    1.0344   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    2.3635   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    3.3921   -0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    3.2553    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    4.3739    0.4509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    4.3293    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    3.1679    0.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    1.9926    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590    0.8448    0.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -0.4367    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -0.7389   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345   -2.0133   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -3.0572   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7950   -2.8159    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649   -1.5252    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4169   -1.2600    1.5595 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.1015   -2.5953    1.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4839   -0.3945    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504   -0.6320    3.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355   -1.6583    3.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2193   -0.3872    3.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    2.1189    0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    3.9453   -3.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    4.3521   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    5.5707   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508    1.9911   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -2.6688   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -1.8412   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557   -3.0583   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -2.7696   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -0.3409   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331   -0.9664    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199   -2.6320    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053   -2.9153    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -2.7369    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384   -1.2322    3.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6969    0.4834    2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245   -0.3614    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245   -0.4866   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875    0.8287    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376    0.2657   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    0.8132   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    0.7387   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -0.8249   -3.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -1.2863   -3.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    0.5262   -3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -0.9693   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    0.7201   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    4.4060   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    5.2180    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6471    0.9843    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    0.0799   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -2.1755   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024   -4.0653   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098   -3.6467    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4043    0.3054    3.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996   -2.0681    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977   -1.2420    4.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8494   -2.4921    4.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8558   -0.3048    5.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9271   -1.2108    3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6429    0.5995    3.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 27 41  2  0
 21  3  1  0
 41 23  1  0
 18  6  1  0
 34 29  1  0
 16 10  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  0
 25 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 38 75  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 40 79  1  0
 40 80  1  0
 40 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀N₈O₃S

Average Molecular Weight

580.75

Monoisotopic Molecular Weight

580.294408354

IUPAC Name

N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine

Traditional Name

N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1NC1=NC(NC2=CC=CC=C2S(=O)(=O)C(C)C)=NC=N1)N1CCC(CC1)N1CCN(C)CC1

InChI Identifier

InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)

InChI Key

MGGBYMDAPCCKCT-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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	4.07	ALOGPS
logP	3.59	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.54	ChemAxon
pKa (Strongest Basic)	8.49	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	164.78 m³·mol⁻¹	ChemAxon
Polarizability	64.07 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	224.88	30932474
DeepCCS	[M-H]-	222.484	30932474
DeepCCS	[M-2H]-	255.369	30932474
DeepCCS	[M+Na]+	230.793	30932474
AllCCS	[M+H]+	238.0	32859911
AllCCS	[M+H-H2O]+	236.9	32859911
AllCCS	[M+NH4]+	239.0	32859911
AllCCS	[M+Na]+	239.2	32859911
AllCCS	[M-H]-	217.3	32859911
AllCCS	[M+Na-2H]-	219.6	32859911
AllCCS	[M+HCOO]-	222.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.4625 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.92 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1513.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	128.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	185.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	141.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	448.1 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	528.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	145.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	904.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	285.7 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	727.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	244.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	159.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	384.4 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	17.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine	COC1=CC(=CC=C1NC1=NC(NC2=CC=CC=C2S(=O)(=O)C(C)C)=NC=N1)N1CCC(CC1)N1CCN(C)CC1	5807.0	Standard polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine	COC1=CC(=CC=C1NC1=NC(NC2=CC=CC=C2S(=O)(=O)C(C)C)=NC=N1)N1CCC(CC1)N1CCN(C)CC1	4665.6	Standard non polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine	COC1=CC(=CC=C1NC1=NC(NC2=CC=CC=C2S(=O)(=O)C(C)C)=NC=N1)N1CCC(CC1)N1CCN(C)CC1	5218.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,1TMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=NC(NC2=CC=CC=C2S(=O)(=O)C(C)C)=N1)[Si](C)(C)C	4742.6	Semi standard non polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,1TMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=NC(NC2=CC=CC=C2S(=O)(=O)C(C)C)=N1)[Si](C)(C)C	4464.8	Standard non polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,1TMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=NC(NC2=CC=CC=C2S(=O)(=O)C(C)C)=N1)[Si](C)(C)C	7000.6	Standard polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,1TMS,isomer #2	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1NC1=NC=NC(N(C2=CC=CC=C2S(=O)(=O)C(C)C)[Si](C)(C)C)=N1	4713.0	Semi standard non polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,1TMS,isomer #2	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1NC1=NC=NC(N(C2=CC=CC=C2S(=O)(=O)C(C)C)[Si](C)(C)C)=N1	4554.7	Standard non polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,1TMS,isomer #2	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1NC1=NC=NC(N(C2=CC=CC=C2S(=O)(=O)C(C)C)[Si](C)(C)C)=N1	6927.1	Standard polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,2TMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=NC(N(C2=CC=CC=C2S(=O)(=O)C(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	4596.2	Semi standard non polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,2TMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=NC(N(C2=CC=CC=C2S(=O)(=O)C(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	4624.2	Standard non polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,2TMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=NC(N(C2=CC=CC=C2S(=O)(=O)C(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	6341.9	Standard polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=NC(NC2=CC=CC=C2S(=O)(=O)C(C)C)=N1)[Si](C)(C)C(C)(C)C	4923.2	Semi standard non polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=NC(NC2=CC=CC=C2S(=O)(=O)C(C)C)=N1)[Si](C)(C)C(C)(C)C	4695.3	Standard non polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=NC(NC2=CC=CC=C2S(=O)(=O)C(C)C)=N1)[Si](C)(C)C(C)(C)C	7000.4	Standard polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #2	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1NC1=NC=NC(N(C2=CC=CC=C2S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N1	4896.4	Semi standard non polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #2	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1NC1=NC=NC(N(C2=CC=CC=C2S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N1	4779.4	Standard non polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,1TBDMS,isomer #2	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1NC1=NC=NC(N(C2=CC=CC=C2S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N1	6927.0	Standard polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=NC(N(C2=CC=CC=C2S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4956.4	Semi standard non polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=NC(N(C2=CC=CC=C2S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	5081.5	Standard non polar	33892256
N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine,2TBDMS,isomer #1	COC1=CC(N2CCC(N3CCN(C)CC3)CC2)=CC=C1N(C1=NC=NC(N(C2=CC=CC=C2S(=O)(=O)C(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	6281.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine 10V, Positive-QTOF	splash10-001i-0001090000-e646198bd00ac479b57f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine 20V, Positive-QTOF	splash10-001j-1226490000-df7887775a11ee62e49e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine 40V, Positive-QTOF	splash10-0006-3594430000-5661a806008185f36256	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine 10V, Negative-QTOF	splash10-004i-0123090000-8fc85ed215c6b9fc618c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine 20V, Negative-QTOF	splash10-004v-3495070000-73550433df5ce1a2cb55	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine 40V, Negative-QTOF	splash10-0006-5595840000-58fa1076a1befaa411e0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine 10V, Positive-QTOF	splash10-001i-0000090000-4f22b53ae216b3738512	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine 20V, Positive-QTOF	splash10-001i-0000190000-624cc852dc9c4bfbacf5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine 40V, Positive-QTOF	splash10-00xv-6723690000-9c6a1abd74e710482fc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine 10V, Negative-QTOF	splash10-004i-0000090000-d6312a67f31d57607c4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine 20V, Negative-QTOF	splash10-004i-0000290000-05ec049b3d0a373d13d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine 40V, Negative-QTOF	splash10-004i-5121190000-9a7973a44fea734c2403	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

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 N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine (HMDB0248664)

MOL for HMDB0248664 (N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine)

3D MOL for HMDB0248664 (N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine)

3D SDF for HMDB0248664 (N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine)

3D-SDF for HMDB0248664 (N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine)

PDB for HMDB0248664 (N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine)

3D PDB for HMDB0248664 (N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine)

SMILES for HMDB0248664 (N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine)

INCHI for HMDB0248664 (N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine)

Structure for HMDB0248664 (N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine)

3D Structure for HMDB0248664 (N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra