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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-31 05:00:28 UTC

Update Date

2021-09-26 22:48:57 UTC

HMDB ID

HMDB0242456

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide

Description

(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide, also known as alunbrig or brigatinib, belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Based on a literature review very few articles have been published on (2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2-((5-chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide 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


  Mrv1652308312107102D          

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 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0242456
     RDKit          3D
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)p...
 70 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652308312107102D          

 36 39  0  0  0  0            999 V2000
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  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 20 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242456

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(NC2=NC=C(Cl)C(NC3=CC=CC=C3P(C)(C)=O)=N2)C=CC(=C1)N1CCC(CC1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)

> <INCHI_KEY>
OVDSPTSBIQCAIN-UHFFFAOYSA-N

> <FORMULA>
C26H34ClN6O2P

> <MOLECULAR_WEIGHT>
529.02

> <EXACT_MASS>
528.2169391

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.32742657563319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N2-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N4-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
3.857699999999998

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.704183676204387

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.882063804388697

> <JCHEM_PKA_STRONGEST_BASIC>
9.78074609342551

> <JCHEM_POLAR_SURFACE_AREA>
82.62

> <JCHEM_REFRACTIVITY>
148.7213

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N2-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N4-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242456
     RDKit          3D
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)p...
 70 73  0  0  0  0  0  0  0  0999 V2000
    1.6675    1.8778   -3.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    1.2422   -2.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.4882   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    0.3348   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.4187   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -0.5729    0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    0.5369   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918    0.4847    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -0.8748    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7504   -0.8091    0.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    0.0351    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410   -0.4872   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -1.9247    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -1.8432    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -1.0080    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -0.8687    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -0.1168   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    0.0629   -0.5411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -0.3104    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -0.8607    1.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -1.2147    2.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868   -0.9909    2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -1.4385    3.1603 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132   -0.4157    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770   -0.2124    0.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2120    0.3084   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005    0.6969   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158    1.1999   -2.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4789    1.3260   -2.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2075    0.9468   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6013    0.4503   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6008   -0.0194    0.6471 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.3457    0.0941    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2625    1.0148    2.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3396   -1.4849    0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -0.1086    0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    2.0937   -4.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    2.8314   -2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    1.2553   -3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.8052   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567    0.6768   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809    1.4552    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767    1.2363    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862    0.8649    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886   -1.1708    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697   -0.0629    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    1.0769    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6880   -0.1813    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0287   -1.3299   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603    0.1191   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    0.1961   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242   -1.8412   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -2.9186    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -2.6907    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114   -1.8653    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -1.6064    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.3791    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    0.5081   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -1.6480    3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576   -0.4730    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133    0.6086   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232    1.4938   -3.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9923    1.7148   -3.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3039    1.0430   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5947    1.0861   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5127   -0.6721   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0289   -0.1449    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2536    1.3989    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7237    1.9121    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7986    0.4886    2.9251 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
 10 12  1  0
  9 13  1  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  2  0
 24 36  2  0
 17  3  1  0
 36 19  1  0
 14  6  1  0
 31 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 21 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
M  END

HEADER    PROTEIN                                 31-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-AUG-21         0                                  
HETATM    1  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -10.669  -3.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0     -10.669  -7.700   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0     -10.669 -13.860   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0     -13.337 -13.860   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -12.003 -16.170   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0     -13.337 -18.480   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   30  P   UNK     0     -13.337 -21.560   0.000  0.00  0.00           P+0
HETATM   31  O   UNK     0     -14.670 -22.330   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -14.107 -20.226   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.567 -22.894   0.000  0.00  0.00           C+0
HETATM   34 Cl   UNK     0     -16.004 -16.940   0.000  0.00  0.00          Cl+0
HETATM   35  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   35                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   20                                                            
CONECT   35   12   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0242456
HETATM    1  C1  UNL     1       1.667   1.878  -3.164  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.820   1.242  -2.233  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.342   0.488  -1.201  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.687   0.335  -1.050  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.246  -0.419  -0.025  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.642  -0.573   0.165  1.00  0.00           N  
HETATM    7  C5  UNL     1       5.510   0.537  -0.143  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.792   0.485   0.653  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.413  -0.875   0.710  1.00  0.00           C  
HETATM   10  N2  UNL     1       8.750  -0.809   0.215  1.00  0.00           N  
HETATM   11  C8  UNL     1       9.610   0.035   1.017  1.00  0.00           C  
HETATM   12  C9  UNL     1       8.841  -0.487  -1.186  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.572  -1.925   0.063  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.163  -1.843   0.632  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.359  -1.008   0.838  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.973  -0.869   0.709  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.430  -0.117  -0.314  1.00  0.00           C  
HETATM   18  N3  UNL     1      -0.945   0.063  -0.541  1.00  0.00           N  
HETATM   19  C15 UNL     1      -1.966  -0.310   0.355  1.00  0.00           C  
HETATM   20  N4  UNL     1      -1.736  -0.861   1.550  1.00  0.00           N  
HETATM   21  C16 UNL     1      -2.680  -1.215   2.424  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.987  -0.991   2.056  1.00  0.00           C  
HETATM   23 CL1  UNL     1      -5.241  -1.439   3.160  1.00  0.00          CL  
HETATM   24  C18 UNL     1      -4.313  -0.416   0.812  1.00  0.00           C  
HETATM   25  N5  UNL     1      -5.677  -0.212   0.528  1.00  0.00           N  
HETATM   26  C19 UNL     1      -6.212   0.308  -0.653  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.500   0.697  -1.768  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.116   1.200  -2.924  1.00  0.00           C  
HETATM   29  C22 UNL     1      -7.479   1.326  -2.987  1.00  0.00           C  
HETATM   30  C23 UNL     1      -8.207   0.947  -1.891  1.00  0.00           C  
HETATM   31  C24 UNL     1      -7.601   0.450  -0.751  1.00  0.00           C  
HETATM   32  P1  UNL     1      -8.601  -0.019   0.647  1.00  0.00           P  
HETATM   33  C25 UNL     1     -10.346   0.094   0.158  1.00  0.00           C  
HETATM   34  C26 UNL     1      -8.263   1.015   2.095  1.00  0.00           C  
HETATM   35  O2  UNL     1      -8.340  -1.485   0.946  1.00  0.00           O  
HETATM   36  N6  UNL     1      -3.278  -0.109   0.033  1.00  0.00           N  
HETATM   37  H1  UNL     1       1.101   2.094  -4.103  1.00  0.00           H  
HETATM   38  H2  UNL     1       2.097   2.831  -2.791  1.00  0.00           H  
HETATM   39  H3  UNL     1       2.518   1.255  -3.485  1.00  0.00           H  
HETATM   40  H4  UNL     1       3.409   0.805  -1.732  1.00  0.00           H  
HETATM   41  H5  UNL     1       5.657   0.677  -1.221  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.981   1.455   0.221  1.00  0.00           H  
HETATM   43  H7  UNL     1       7.477   1.236   0.203  1.00  0.00           H  
HETATM   44  H8  UNL     1       6.586   0.865   1.691  1.00  0.00           H  
HETATM   45  H9  UNL     1       7.489  -1.171   1.792  1.00  0.00           H  
HETATM   46  H10 UNL     1       9.270  -0.063   2.055  1.00  0.00           H  
HETATM   47  H11 UNL     1       9.419   1.077   0.708  1.00  0.00           H  
HETATM   48  H12 UNL     1      10.688  -0.181   0.888  1.00  0.00           H  
HETATM   49  H13 UNL     1       9.029  -1.330  -1.844  1.00  0.00           H  
HETATM   50  H14 UNL     1       7.960   0.119  -1.452  1.00  0.00           H  
HETATM   51  H15 UNL     1       9.721   0.196  -1.287  1.00  0.00           H  
HETATM   52  H16 UNL     1       6.524  -1.841  -1.035  1.00  0.00           H  
HETATM   53  H17 UNL     1       6.982  -2.919   0.321  1.00  0.00           H  
HETATM   54  H18 UNL     1       4.563  -2.691   0.287  1.00  0.00           H  
HETATM   55  H19 UNL     1       5.211  -1.865   1.734  1.00  0.00           H  
HETATM   56  H20 UNL     1       2.757  -1.606   1.655  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.360  -1.379   1.436  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.245   0.508  -1.443  1.00  0.00           H  
HETATM   59  H23 UNL     1      -2.382  -1.648   3.361  1.00  0.00           H  
HETATM   60  H24 UNL     1      -6.358  -0.473   1.291  1.00  0.00           H  
HETATM   61  H25 UNL     1      -4.413   0.609  -1.753  1.00  0.00           H  
HETATM   62  H26 UNL     1      -5.523   1.494  -3.774  1.00  0.00           H  
HETATM   63  H27 UNL     1      -7.992   1.715  -3.875  1.00  0.00           H  
HETATM   64  H28 UNL     1      -9.304   1.043  -1.932  1.00  0.00           H  
HETATM   65  H29 UNL     1     -10.595   1.086  -0.266  1.00  0.00           H  
HETATM   66  H30 UNL     1     -10.513  -0.672  -0.629  1.00  0.00           H  
HETATM   67  H31 UNL     1     -11.029  -0.145   1.006  1.00  0.00           H  
HETATM   68  H32 UNL     1      -9.254   1.399   2.459  1.00  0.00           H  
HETATM   69  H33 UNL     1      -7.724   1.912   1.736  1.00  0.00           H  
HETATM   70  H34 UNL     1      -7.799   0.489   2.925  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5   40
CONECT    5    6   15   15
CONECT    6    7   14
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   13   45
CONECT   10   11   12
CONECT   11   46   47   48
CONECT   12   49   50   51
CONECT   13   14   52   53
CONECT   14   54   55
CONECT   15   16   56
CONECT   16   17   17   57
CONECT   17   18
CONECT   18   19   58
CONECT   19   20   20   36
CONECT   20   21
CONECT   21   22   22   59
CONECT   22   23   24
CONECT   24   25   36   36
CONECT   25   26   60
CONECT   26   27   27   31
CONECT   27   28   61
CONECT   28   29   29   62
CONECT   29   30   63
CONECT   30   31   31   64
CONECT   31   32
CONECT   32   33   34   35   35
CONECT   33   65   66   67
CONECT   34   68   69   70
END

HMDB0242456
     RDKit          3D
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)p...
 70 73  0  0  0  0  0  0  0  0999 V2000
    1.6675    1.8778   -3.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    1.2422   -2.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3423    0.4882   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    0.3348   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465   -0.4187   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -0.5729    0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    0.5369   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918    0.4847    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -0.8748    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7504   -0.8091    0.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    0.0351    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410   -0.4872   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -1.9247    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -1.8432    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -1.0080    0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -0.8687    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -0.1168   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    0.0629   -0.5411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -0.3104    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -0.8607    1.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -1.2147    2.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868   -0.9909    2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -1.4385    3.1603 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132   -0.4157    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770   -0.2124    0.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2120    0.3084   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005    0.6969   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158    1.1999   -2.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4789    1.3260   -2.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2075    0.9468   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6013    0.4503   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6008   -0.0194    0.6471 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.3457    0.0941    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2625    1.0148    2.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3396   -1.4849    0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -0.1086    0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    2.0937   -4.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    2.8314   -2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    1.2553   -3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.8052   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567    0.6768   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809    1.4552    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767    1.2363    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862    0.8649    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886   -1.1708    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697   -0.0629    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    1.0769    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6880   -0.1813    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0287   -1.3299   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603    0.1191   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    0.1961   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242   -1.8412   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -2.9186    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -2.6907    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114   -1.8653    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -1.6064    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.3791    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    0.5081   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -1.6480    3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576   -0.4730    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133    0.6086   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232    1.4938   -3.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9923    1.7148   -3.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3039    1.0430   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5947    1.0861   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5127   -0.6721   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0289   -0.1449    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2536    1.3989    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7237    1.9121    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7986    0.4886    2.9251 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
 10 12  1  0
  9 13  1  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  2  0
 24 36  2  0
 17  3  1  0
 36 19  1  0
 14  6  1  0
 31 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 21 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Alunbrig	HMDB
Brigatinib	HMDB

Chemical Formula

C₂₆H₃₄ClN₆O₂P

Average Molecular Weight

529.02

Monoisotopic Molecular Weight

528.2169391

IUPAC Name

5-chloro-N2-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N4-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine

Traditional Name

5-chloro-N2-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N4-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine

CAS Registry Number

Not Available

SMILES

COC1=C(NC2=NC=C(Cl)C(NC3=CC=CC=C3P(C)(C)=O)=N2)C=CC(=C1)N1CCC(CC1)N(C)C

InChI Identifier

InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)

InChI Key

OVDSPTSBIQCAIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Methoxyaniline
Aminophenyl ether
Phenoxy compound
Anisole
Methoxybenzene
Aniline or substituted anilines
Dialkylarylamine
Phenol ether
Tertiary aliphatic/aromatic amine
4-aminopiperidine
Aminopyrimidine
Halopyrimidine
Alkyl aryl ether
Phenylphosphine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Imidolactam
Benzenoid
Pyrimidine
Organophosphine oxide
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Ether
Azacycle
Organophosphorus compound
Organohalogen compound
Organochloride
Organic oxide
Amine
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.19	ALOGPS
logP	3.86	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.88	ChemAxon
pKa (Strongest Basic)	9.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.62 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.72 m³·mol⁻¹	ChemAxon
Polarizability	57.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	216.884	30932474
DeepCCS	[M-H]-	214.489	30932474
DeepCCS	[M-2H]-	247.372	30932474
DeepCCS	[M+Na]+	222.797	30932474
AllCCS	[M+H]+	227.2	32859911
AllCCS	[M+H-H2O]+	225.7	32859911
AllCCS	[M+NH4]+	228.5	32859911
AllCCS	[M+Na]+	228.9	32859911
AllCCS	[M-H]-	214.3	32859911
AllCCS	[M+Na-2H]-	215.7	32859911
AllCCS	[M+HCOO]-	217.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide	COC1=C(NC2=NC=C(Cl)C(NC3=CC=CC=C3P(C)(C)=O)=N2)C=CC(=C1)N1CCC(CC1)N(C)C	5069.6	Standard polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide	COC1=C(NC2=NC=C(Cl)C(NC3=CC=CC=C3P(C)(C)=O)=N2)C=CC(=C1)N1CCC(CC1)N(C)C	3983.7	Standard non polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide	COC1=C(NC2=NC=C(Cl)C(NC3=CC=CC=C3P(C)(C)=O)=N2)C=CC(=C1)N1CCC(CC1)N(C)C	4718.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,1TMS,isomer #1	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)[Si](C)(C)C	4262.2	Semi standard non polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,1TMS,isomer #1	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)[Si](C)(C)C	3915.0	Standard non polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,1TMS,isomer #1	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)[Si](C)(C)C	4821.2	Standard polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,1TMS,isomer #2	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C)=N1	4238.0	Semi standard non polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,1TMS,isomer #2	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C)=N1	4019.2	Standard non polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,1TMS,isomer #2	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C)=N1	4762.4	Standard polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,2TMS,isomer #1	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C)=N1)[Si](C)(C)C	4088.9	Semi standard non polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,2TMS,isomer #1	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C)=N1)[Si](C)(C)C	3940.0	Standard non polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,2TMS,isomer #1	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C)=N1)[Si](C)(C)C	4478.1	Standard polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,1TBDMS,isomer #1	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)[Si](C)(C)C(C)(C)C	4450.7	Semi standard non polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,1TBDMS,isomer #1	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)[Si](C)(C)C(C)(C)C	4118.4	Standard non polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,1TBDMS,isomer #1	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1N(C1=NC=C(Cl)C(NC2=CC=CC=C2P(C)(C)=O)=N1)[Si](C)(C)C(C)(C)C	4859.5	Standard polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,1TBDMS,isomer #2	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C(C)(C)C)=N1	4414.5	Semi standard non polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,1TBDMS,isomer #2	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C(C)(C)C)=N1	4232.5	Standard non polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,1TBDMS,isomer #2	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1NC1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C(C)(C)C)=N1	4811.2	Standard polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,2TBDMS,isomer #1	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4421.1	Semi standard non polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,2TBDMS,isomer #1	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4324.0	Standard non polar	33892256
(2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide,2TBDMS,isomer #1	COC1=CC(N2CCC(N(C)C)CC2)=CC=C1N(C1=NC=C(Cl)C(N(C2=CC=CC=C2P(C)(C)=O)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	4586.1	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 - (2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide 10V, Positive-QTOF	splash10-004i-0000090000-7ba7609a814fcfecfb2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide 20V, Positive-QTOF	splash10-01t9-0000390000-3f4a1ca62b056e65bc19	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide 40V, Positive-QTOF	splash10-0bti-5023930000-545898829e6132aa90ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide 10V, Negative-QTOF	splash10-004i-0000090000-37e67aaac0fb15be1ad6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide 20V, Negative-QTOF	splash10-004l-1000960000-63c357e3ed4e0070096a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide 40V, Negative-QTOF	splash10-056u-0015920000-7cccfb9b504573990795	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

29315008

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57390074

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 (2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide (HMDB0242456)

MOL for HMDB0242456 ((2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide)

3D MOL for HMDB0242456 ((2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide)

3D SDF for HMDB0242456 ((2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide)

3D-SDF for HMDB0242456 ((2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide)

PDB for HMDB0242456 ((2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide)

3D PDB for HMDB0242456 ((2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide)

SMILES for HMDB0242456 ((2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide)

INCHI for HMDB0242456 ((2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide)

Structure for HMDB0242456 ((2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide)

3D Structure for HMDB0242456 ((2-((5-Chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra