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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:33:06 UTC

Update Date

2021-09-26 23:18:27 UTC

HMDB ID

HMDB0260359

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide

Description

N-[2-(dimethylamino)ethyl]-N-methyl-4-[({4-[4-(morpholin-4-yl)-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on N-[2-(dimethylamino)ethyl]-N-methyl-4-[({4-[4-(morpholin-4-yl)-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[2-(dimethylamino)ethyl]-n-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7h-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide 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


  Mrv1652309122102332D          

 45 49  0  0  0  0            999 V2000
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M  END

HMDB0260359
     RDKit          3D
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluo...
 80 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122102332D          

 45 49  0  0  0  0            999 V2000
   10.6437    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9292    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260359

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC3=C(C=CN3CC(F)(F)F)C(=N2)N2CCOCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H35F3N8O3/c1-39(2)14-15-40(3)29(43)22-6-10-24(11-7-22)36-30(44)35-23-8-4-21(5-9-23)26-37-27(41-16-18-45-19-17-41)25-12-13-42(28(25)38-26)20-31(32,33)34/h4-13H,14-20H2,1-3H3,(H2,35,36,44)

> <INCHI_KEY>
GMASZVAHNYVURN-UHFFFAOYSA-N

> <FORMULA>
C31H35F3N8O3

> <MOLECULAR_WEIGHT>
624.669

> <EXACT_MASS>
624.278421508

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.657442202709746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-N-methyl-4-[({4-[4-(morpholin-4-yl)-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
5.181550498000001

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.799833312886669

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.160564590953443

> <JCHEM_PKA_STRONGEST_BASIC>
8.468676091316297

> <JCHEM_POLAR_SURFACE_AREA>
107.86

> <JCHEM_REFRACTIVITY>
180.22159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(dimethylamino)ethyl]-N-methyl-4-[({4-[4-(morpholin-4-yl)-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260359
     RDKit          3D
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluo...
 80 84  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      19.868   8.233   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      19.868   6.693   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      21.202   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.535   5.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.535   4.383   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      17.201   3.613   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.867   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.201   2.073   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.535   1.303   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.867   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.867  -0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.534  -1.007   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.200  -0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.200   1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.534   2.073   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      11.866  -1.007   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      10.533  -0.237   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.533   1.303   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       9.199  -1.007   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.250  -0.188   0.000  0.00  0.00           C+0
HETATM   35  F   UNK     0      -3.756  -0.508   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0      -2.570   1.318   0.000  0.00  0.00           F+0
HETATM   37  F   UNK     0      -1.930  -1.694   0.000  0.00  0.00           F+0
HETATM   38  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.530   9.003   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   29   39   40                                                  
CONECT   39   38   26                                                       
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0260359
HETATM    1  C1  UNL     1      12.735   3.359  -0.227  1.00  0.00           C  
HETATM    2  N1  UNL     1      11.616   2.928   0.623  1.00  0.00           N  
HETATM    3  C2  UNL     1      12.069   1.689   1.266  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.477   2.541  -0.302  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.310   2.147   0.496  1.00  0.00           C  
HETATM    6  N2  UNL     1       8.342   1.278  -0.198  1.00  0.00           N  
HETATM    7  C5  UNL     1       8.855  -0.072  -0.303  1.00  0.00           C  
HETATM    8  C6  UNL     1       7.175   1.769  -0.776  1.00  0.00           C  
HETATM    9  O1  UNL     1       7.077   3.042  -0.985  1.00  0.00           O  
HETATM   10  C7  UNL     1       5.952   1.030  -1.191  1.00  0.00           C  
HETATM   11  C8  UNL     1       6.016  -0.341  -0.748  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.704  -0.910  -1.021  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.704  -0.372  -1.532  1.00  0.00           C  
HETATM   14  N3  UNL     1       2.357  -0.888  -1.367  1.00  0.00           N  
HETATM   15  C11 UNL     1       1.197  -1.356  -1.254  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.579  -2.252  -1.936  1.00  0.00           O  
HETATM   17  N4  UNL     1       0.413  -0.755  -0.171  1.00  0.00           N  
HETATM   18  C12 UNL     1      -0.912  -1.027   0.085  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.541  -2.209   0.338  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.931  -2.113   0.498  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.700  -1.041   0.441  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.110  -0.928   0.594  1.00  0.00           C  
HETATM   23  N5  UNL     1      -5.978  -2.004   0.594  1.00  0.00           N  
HETATM   24  C17 UNL     1      -7.302  -1.855   0.783  1.00  0.00           C  
HETATM   25  N6  UNL     1      -8.195  -2.953   0.687  1.00  0.00           N  
HETATM   26  C18 UNL     1      -9.241  -3.289   1.594  1.00  0.00           C  
HETATM   27  C19 UNL     1     -10.533  -3.436   0.835  1.00  0.00           C  
HETATM   28  O3  UNL     1     -10.374  -3.351  -0.541  1.00  0.00           O  
HETATM   29  C20 UNL     1      -9.361  -4.192  -1.034  1.00  0.00           C  
HETATM   30  C21 UNL     1      -8.005  -3.809  -0.483  1.00  0.00           C  
HETATM   31  C22 UNL     1      -7.831  -0.577   0.974  1.00  0.00           C  
HETATM   32  C23 UNL     1      -9.073  -0.077   1.224  1.00  0.00           C  
HETATM   33  C24 UNL     1      -8.913   1.320   1.370  1.00  0.00           C  
HETATM   34  N7  UNL     1      -7.662   1.665   1.223  1.00  0.00           N  
HETATM   35  C25 UNL     1      -6.982   2.959   1.302  1.00  0.00           C  
HETATM   36  C26 UNL     1      -6.966   3.564  -0.086  1.00  0.00           C  
HETATM   37  F1  UNL     1      -8.322   3.781  -0.393  1.00  0.00           F  
HETATM   38  F2  UNL     1      -6.212   4.679  -0.185  1.00  0.00           F  
HETATM   39  F3  UNL     1      -6.513   2.639  -1.053  1.00  0.00           F  
HETATM   40  C27 UNL     1      -6.960   0.498   0.974  1.00  0.00           C  
HETATM   41  N8  UNL     1      -5.663   0.316   0.789  1.00  0.00           N  
HETATM   42  C28 UNL     1      -3.035   0.188   0.177  1.00  0.00           C  
HETATM   43  C29 UNL     1      -1.697   0.200   0.004  1.00  0.00           C  
HETATM   44  C30 UNL     1       3.632   1.013  -2.014  1.00  0.00           C  
HETATM   45  C31 UNL     1       4.916   1.576  -1.734  1.00  0.00           C  
HETATM   46  H1  UNL     1      13.671   2.893   0.127  1.00  0.00           H  
HETATM   47  H2  UNL     1      12.503   3.051  -1.301  1.00  0.00           H  
HETATM   48  H3  UNL     1      12.723   4.465  -0.190  1.00  0.00           H  
HETATM   49  H4  UNL     1      12.911   1.287   0.643  1.00  0.00           H  
HETATM   50  H5  UNL     1      12.433   1.864   2.291  1.00  0.00           H  
HETATM   51  H6  UNL     1      11.262   0.920   1.237  1.00  0.00           H  
HETATM   52  H7  UNL     1      10.789   1.860  -1.087  1.00  0.00           H  
HETATM   53  H8  UNL     1      10.291   3.563  -0.794  1.00  0.00           H  
HETATM   54  H9  UNL     1       9.469   1.731   1.499  1.00  0.00           H  
HETATM   55  H10 UNL     1       8.691   3.119   0.712  1.00  0.00           H  
HETATM   56  H11 UNL     1       8.535  -0.444  -1.317  1.00  0.00           H  
HETATM   57  H12 UNL     1       8.528  -0.690   0.509  1.00  0.00           H  
HETATM   58  H13 UNL     1      10.014  -0.054  -0.350  1.00  0.00           H  
HETATM   59  H14 UNL     1       6.709  -0.914  -0.309  1.00  0.00           H  
HETATM   60  H15 UNL     1       4.690  -2.003  -0.701  1.00  0.00           H  
HETATM   61  H16 UNL     1       2.775  -1.797  -2.335  1.00  0.00           H  
HETATM   62  H17 UNL     1       0.946  -0.102   0.507  1.00  0.00           H  
HETATM   63  H18 UNL     1      -0.941  -3.079   0.429  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.453  -3.114   0.707  1.00  0.00           H  
HETATM   65  H20 UNL     1      -8.974  -4.304   2.013  1.00  0.00           H  
HETATM   66  H21 UNL     1      -9.336  -2.590   2.429  1.00  0.00           H  
HETATM   67  H22 UNL     1     -11.232  -2.574   1.075  1.00  0.00           H  
HETATM   68  H23 UNL     1     -11.096  -4.359   1.145  1.00  0.00           H  
HETATM   69  H24 UNL     1      -9.577  -5.254  -0.869  1.00  0.00           H  
HETATM   70  H25 UNL     1      -9.315  -4.043  -2.141  1.00  0.00           H  
HETATM   71  H26 UNL     1      -7.475  -4.713  -0.127  1.00  0.00           H  
HETATM   72  H27 UNL     1      -7.375  -3.317  -1.264  1.00  0.00           H  
HETATM   73  H28 UNL     1      -9.984  -0.573   1.313  1.00  0.00           H  
HETATM   74  H29 UNL     1      -9.791   1.974   1.571  1.00  0.00           H  
HETATM   75  H30 UNL     1      -7.641   3.623   1.918  1.00  0.00           H  
HETATM   76  H31 UNL     1      -6.026   2.853   1.796  1.00  0.00           H  
HETATM   77  H32 UNL     1      -3.590   1.090   0.128  1.00  0.00           H  
HETATM   78  H33 UNL     1      -1.089   1.097  -0.157  1.00  0.00           H  
HETATM   79  H34 UNL     1       2.882   1.498  -2.477  1.00  0.00           H  
HETATM   80  H35 UNL     1       4.961   2.659  -2.034  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4
CONECT    3   49   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7    8
CONECT    7   56   57   58
CONECT    8    9    9   10
CONECT   10   11   11   45
CONECT   11   12   59
CONECT   12   13   13   60
CONECT   13   14   44
CONECT   14   15   61
CONECT   15   16   16   17
CONECT   17   18   62
CONECT   18   19   19   43
CONECT   19   20   63
CONECT   20   21   21   64
CONECT   21   22   42
CONECT   22   23   23   41
CONECT   23   24
CONECT   24   25   31   31
CONECT   25   26   30
CONECT   26   27   65   66
CONECT   27   28   67   68
CONECT   28   29
CONECT   29   30   69   70
CONECT   30   71   72
CONECT   31   32   40
CONECT   32   33   33   73
CONECT   33   34   74
CONECT   34   35   40
CONECT   35   36   75   76
CONECT   36   37   38   39
CONECT   40   41   41
CONECT   42   43   43   77
CONECT   43   78
CONECT   44   45   45   79
CONECT   45   80
END

HMDB0260359
     RDKit          3D
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluo...
 80 84  0  0  0  0  0  0  0  0999 V2000
   12.7348    3.3588   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6158    2.9282    0.6230 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0689    1.6887    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4769    2.5412   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3096    2.1473    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.2778   -0.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -0.0718   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750    1.7692   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771    3.0422   -0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516    1.0299   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   -0.3407   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -0.9099   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -0.3717   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -0.8879   -1.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969   -1.3555   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -2.2516   -1.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -0.7546   -0.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -1.0275    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -2.2095    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -2.1126    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -1.0408    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098   -0.9279    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785   -2.0041    0.5943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3018   -1.8547    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1954   -2.9533    0.6872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2408   -3.2890    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5326   -3.4357    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3740   -3.3511   -0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3612   -4.1916   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0048   -3.8093   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8308   -0.5773    0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0730   -0.0768    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9126    1.3202    1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6616    1.6649    1.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823    2.9592    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655    3.5635   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3224    3.7813   -0.3934 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115    4.6794   -0.1845 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134    2.6386   -1.0528 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9602    0.4975    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6627    0.3165    0.7894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    0.1880    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970    0.2002    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.0129   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    1.5757   -1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6705    2.8926    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5029    3.0509   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7231    4.4652   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9105    1.2871    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4326    1.8644    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2617    0.9201    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7894    1.8602   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907    3.5631   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4692    1.7309    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6914    3.1190    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350   -0.4435   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5285   -0.6902    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0137   -0.0541   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093   -0.9137   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -2.0026   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -1.7971   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -0.1018    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -3.0786    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -3.1140    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9735   -4.3038    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3356   -2.5898    2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2323   -2.5744    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0958   -4.3595    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5769   -5.2543   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3151   -4.0426   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4751   -4.7133   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3749   -3.3173   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9838   -0.5726    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7909    1.9738    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6411    3.6233    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256    2.8527    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    1.0904    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    1.0967   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818    1.4975   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    2.6591   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 24 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 34 40  1  0
 40 41  2  0
 21 42  1  0
 42 43  2  0
 13 44  1  0
 44 45  2  0
 45 10  1  0
 43 18  1  0
 41 22  1  0
 30 25  1  0
 40 31  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  7 56  1  0
  7 57  1  0
  7 58  1  0
 11 59  1  0
 12 60  1  0
 14 61  1  0
 17 62  1  0
 19 63  1  0
 20 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 32 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 42 77  1  0
 43 78  1  0
 44 79  1  0
 45 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DMMTPPP-Benzamide	MeSH
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-D)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide	MeSH

Chemical Formula

C₃₁H₃₅F₃N₈O₃

Average Molecular Weight

624.669

Monoisotopic Molecular Weight

624.278421508

IUPAC Name

N-[2-(dimethylamino)ethyl]-N-methyl-4-[({4-[4-(morpholin-4-yl)-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide

Traditional Name

N-[2-(dimethylamino)ethyl]-N-methyl-4-[({4-[4-(morpholin-4-yl)-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide

CAS Registry Number

Not Available

SMILES

CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC3=C(C=CN3CC(F)(F)F)C(=N2)N2CCOCC2)C=C1

InChI Identifier

InChI=1S/C31H35F3N8O3/c1-39(2)14-15-40(3)29(43)22-6-10-24(11-7-22)36-30(44)35-23-8-4-21(5-9-23)26-37-27(41-16-18-45-19-17-41)25-12-13-42(28(25)38-26)20-31(32,33)34/h4-13H,14-20H2,1-3H3,(H2,35,36,44)

InChI Key

GMASZVAHNYVURN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Benzamide
Pyrrolo[2,3-d]pyrimidine
Benzoic acid or derivatives
Pyrrolopyrimidine
Benzoyl
Dialkylarylamine
Aminopyrimidine
Morpholine
Oxazinane
Imidolactam
Pyrimidine
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Urea
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Azacycle
Oxacycle
Ether
Organic nitrogen compound
Organohalogen compound
Organofluoride
Alkyl halide
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Alkyl fluoride
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)

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	4.17	ALOGPS
logP	5.18	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.16	ChemAxon
pKa (Strongest Basic)	8.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	107.86 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	180.22 m³·mol⁻¹	ChemAxon
Polarizability	63.66 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
AllCCS	[M+H]+	242.748	32859911
AllCCS	[M+H-H2O]+	241.851	32859911
AllCCS	[M+Na]+	243.762	32859911
AllCCS	[M+NH4]+	243.541	32859911
AllCCS	[M-H]-	228.643	32859911
AllCCS	[M+Na-2H]-	230.491	32859911
AllCCS	[M+HCOO]-	232.653	32859911
DeepCCS	[M+H]+	241.172	30932474
DeepCCS	[M-H]-	239.287	30932474
DeepCCS	[M-2H]-	272.527	30932474
DeepCCS	[M+Na]+	246.778	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide	CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC3=C(C=CN3CC(F)(F)F)C(=N2)N2CCOCC2)C=C1	5006.4	Standard polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide	CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC3=C(C=CN3CC(F)(F)F)C(=N2)N2CCOCC2)C=C1	4359.9	Standard non polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide	CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC3=C(C=CN3CC(F)(F)F)C(=N2)N2CCOCC2)C=C1	5355.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TMS,isomer #1	CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)NC2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)C=C1	4861.8	Semi standard non polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TMS,isomer #1	CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)NC2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)C=C1	4053.6	Standard non polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TMS,isomer #1	CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)NC2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)C=C1	5906.0	Standard polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TMS,isomer #2	CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)C=C1	4862.2	Semi standard non polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TMS,isomer #2	CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)C=C1	4066.9	Standard non polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TMS,isomer #2	CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)C=C1	5927.7	Standard polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,2TMS,isomer #1	CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4713.4	Semi standard non polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,2TMS,isomer #1	CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3828.7	Standard non polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,2TMS,isomer #1	CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	5397.7	Standard polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TBDMS,isomer #1	CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)NC2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)C=C1	5069.1	Semi standard non polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TBDMS,isomer #1	CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)NC2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)C=C1	4149.7	Standard non polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TBDMS,isomer #1	CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)NC2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)C=C1	5869.2	Standard polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TBDMS,isomer #2	CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)C=C1	5069.4	Semi standard non polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TBDMS,isomer #2	CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)C=C1	4160.3	Standard non polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TBDMS,isomer #2	CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)C=C1	5889.0	Standard polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,2TBDMS,isomer #1	CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5078.4	Semi standard non polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,2TBDMS,isomer #1	CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4032.3	Standard non polar	33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,2TBDMS,isomer #1	CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5403.9	Standard polar	33892256

Spectra

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

24670864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide (HMDB0260359)

MOL for HMDB0260359 (N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide)

3D MOL for HMDB0260359 (N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide)

3D SDF for HMDB0260359 (N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide)

3D-SDF for HMDB0260359 (N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide)

PDB for HMDB0260359 (N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide)

3D PDB for HMDB0260359 (N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide)

SMILES for HMDB0260359 (N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide)

INCHI for HMDB0260359 (N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide)

Structure for HMDB0260359 (N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide)

3D Structure for HMDB0260359 (N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized