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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:42:59 UTC

Update Date

2021-09-26 22:55:56 UTC

HMDB ID

HMDB0246698

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Description

(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Based on a literature review very few articles have been published on (R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (r)-6-(4-((4-ethylpiperazin-1-yl)methyl)phenyl)-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 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


  Mrv1652309112101432D          

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M  END

HMDB0246698
     RDKit          3D
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[...
 65 69  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112101432D          

 33 37  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0246698

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(N2)N=CN=C3NC(C)C2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)

> <INCHI_KEY>
OONFNUWBHFSNBT-UHFFFAOYSA-N

> <FORMULA>
C27H32N6

> <MOLECULAR_WEIGHT>
440.595

> <EXACT_MASS>
440.268845054

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.40730908260525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.436794089666666

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.09652698278542

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.367293460741198

> <JCHEM_PKA_STRONGEST_BASIC>
8.243090101472774

> <JCHEM_POLAR_SURFACE_AREA>
60.08

> <JCHEM_REFRACTIVITY>
137.6552

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246698
     RDKit          3D
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[...
 65 69  0  0  0  0  0  0  0  0999 V2000
   -9.3371    1.0333   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9217    1.5542   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2804    0.9850    0.7074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    1.4425    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498    0.5121    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -0.7299    0.8315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256   -1.8019    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -1.4840   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -0.8302   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -0.5328   -1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -0.8827   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -0.5761   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.8745   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.4014   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -0.4170   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914   -1.0223    0.4078 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181   -1.0405    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015   -1.7143    2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112    0.3535    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189    1.3492    1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793    2.6377    1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548    2.9777    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7742    2.0374    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    0.7500    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820    0.1301   -1.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    0.6893   -2.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    0.7181   -3.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    0.1789   -2.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.0531   -2.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566   -1.5350    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.8293    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2084   -1.1148    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3587   -0.4461    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3088    0.0431   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6660    0.8446    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0133    1.7509   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612    1.1651   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8600    2.6455   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806    2.4649    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250    1.5282    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613    1.0134    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2574    0.3274   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.7751    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   -1.8843   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610   -0.5482   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -0.0197   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -1.3804    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -1.4282    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -1.5473   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876   -1.0573    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2336   -2.6073    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9588   -2.0880    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.0657    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336    3.3913    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4325    4.0083    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7088    2.3136   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8634    0.0103   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9873    1.1143   -3.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    0.4151   -3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -1.8065    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -2.3505    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3213   -2.2192    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1948   -0.9535    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4454   -0.8786   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2955   -0.7268    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 11 30  1  0
 30 31  2  0
  6 32  1  0
 32 33  1  0
 33  3  1  0
 31  8  1  0
 29 12  1  0
 28 14  1  0
 24 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 13 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.643  -7.971   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.413  -6.638   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -9.643  -5.304   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0     -10.413  -3.970   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.643  -2.637   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.103  -2.637   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -7.333  -3.970   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.103  -5.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.333  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   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   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   16                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0246698
HETATM    1  C1  UNL     1      -9.337   1.033  -0.524  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.922   1.554  -0.472  1.00  0.00           C  
HETATM    3  N1  UNL     1      -7.280   0.985   0.707  1.00  0.00           N  
HETATM    4  C3  UNL     1      -5.924   1.443   0.817  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.950   0.512   0.125  1.00  0.00           C  
HETATM    6  N2  UNL     1      -4.941  -0.730   0.832  1.00  0.00           N  
HETATM    7  C5  UNL     1      -4.326  -1.802   0.072  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.904  -1.484  -0.255  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.563  -0.830  -1.421  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.232  -0.533  -1.727  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.211  -0.883  -0.873  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.194  -0.576  -1.182  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.296  -0.874  -0.414  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.426  -0.401  -1.088  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.765  -0.417  -0.806  1.00  0.00           C  
HETATM   16  N3  UNL     1       5.191  -1.022   0.408  1.00  0.00           N  
HETATM   17  C14 UNL     1       6.618  -1.041   0.711  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.901  -1.714   2.020  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.111   0.353   0.793  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.419   1.349   1.481  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.879   2.638   1.554  1.00  0.00           C  
HETATM   22  C19 UNL     1       8.055   2.978   0.938  1.00  0.00           C  
HETATM   23  C20 UNL     1       8.774   2.037   0.249  1.00  0.00           C  
HETATM   24  C21 UNL     1       8.293   0.750   0.188  1.00  0.00           C  
HETATM   25  N4  UNL     1       5.682   0.130  -1.659  1.00  0.00           N  
HETATM   26  C22 UNL     1       5.230   0.689  -2.793  1.00  0.00           C  
HETATM   27  N5  UNL     1       3.919   0.718  -3.094  1.00  0.00           N  
HETATM   28  C23 UNL     1       2.994   0.179  -2.258  1.00  0.00           C  
HETATM   29  N6  UNL     1       1.667   0.053  -2.273  1.00  0.00           N  
HETATM   30  C24 UNL     1      -0.557  -1.535   0.289  1.00  0.00           C  
HETATM   31  C25 UNL     1      -1.871  -1.829   0.593  1.00  0.00           C  
HETATM   32  C26 UNL     1      -6.208  -1.115   1.382  1.00  0.00           C  
HETATM   33  C27 UNL     1      -7.359  -0.446   0.702  1.00  0.00           C  
HETATM   34  H1  UNL     1      -9.309   0.043  -1.033  1.00  0.00           H  
HETATM   35  H2  UNL     1      -9.666   0.845   0.538  1.00  0.00           H  
HETATM   36  H3  UNL     1     -10.013   1.751  -1.023  1.00  0.00           H  
HETATM   37  H4  UNL     1      -7.361   1.165  -1.348  1.00  0.00           H  
HETATM   38  H5  UNL     1      -7.860   2.646  -0.454  1.00  0.00           H  
HETATM   39  H6  UNL     1      -5.881   2.465   0.379  1.00  0.00           H  
HETATM   40  H7  UNL     1      -5.625   1.528   1.871  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.961   1.013   0.131  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.257   0.327  -0.929  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.406  -2.775   0.592  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.871  -1.884  -0.892  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.361  -0.548  -2.104  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.973  -0.020  -2.643  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.316  -1.380   0.538  1.00  0.00           H  
HETATM   48  H15 UNL     1       4.483  -1.428   1.034  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.160  -1.547  -0.110  1.00  0.00           H  
HETATM   50  H17 UNL     1       6.788  -1.057   2.895  1.00  0.00           H  
HETATM   51  H18 UNL     1       6.234  -2.607   2.170  1.00  0.00           H  
HETATM   52  H19 UNL     1       7.959  -2.088   2.018  1.00  0.00           H  
HETATM   53  H20 UNL     1       5.492   1.066   1.963  1.00  0.00           H  
HETATM   54  H21 UNL     1       6.334   3.391   2.088  1.00  0.00           H  
HETATM   55  H22 UNL     1       8.433   4.008   0.991  1.00  0.00           H  
HETATM   56  H23 UNL     1       9.709   2.314  -0.240  1.00  0.00           H  
HETATM   57  H24 UNL     1       8.863   0.010  -0.357  1.00  0.00           H  
HETATM   58  H25 UNL     1       5.987   1.114  -3.447  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.066   0.415  -3.065  1.00  0.00           H  
HETATM   60  H27 UNL     1       0.265  -1.806   0.957  1.00  0.00           H  
HETATM   61  H28 UNL     1      -2.118  -2.350   1.527  1.00  0.00           H  
HETATM   62  H29 UNL     1      -6.321  -2.219   1.206  1.00  0.00           H  
HETATM   63  H30 UNL     1      -6.195  -0.953   2.479  1.00  0.00           H  
HETATM   64  H31 UNL     1      -7.445  -0.879  -0.327  1.00  0.00           H  
HETATM   65  H32 UNL     1      -8.295  -0.727   1.266  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   33
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   32
CONECT    7    8   43   44
CONECT    8    9    9   31
CONECT    9   10   45
CONECT   10   11   11   46
CONECT   11   12   30
CONECT   12   13   13   29
CONECT   13   14   47
CONECT   14   15   15   28
CONECT   15   16   25
CONECT   16   17   48
CONECT   17   18   19   49
CONECT   18   50   51   52
CONECT   19   20   20   24
CONECT   20   21   53
CONECT   21   22   22   54
CONECT   22   23   55
CONECT   23   24   24   56
CONECT   24   57
CONECT   25   26   26
CONECT   26   27   58
CONECT   27   28   28
CONECT   28   29
CONECT   29   59
CONECT   30   31   31   60
CONECT   31   61
CONECT   32   33   62   63
CONECT   33   64   65
END

HMDB0246698
     RDKit          3D
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[...
 65 69  0  0  0  0  0  0  0  0999 V2000
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   -5.9242    1.4425    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 64  1  0
 33 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂N₆

Average Molecular Weight

440.595

Monoisotopic Molecular Weight

440.268845054

IUPAC Name

6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Traditional Name

6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CAS Registry Number

Not Available

SMILES

CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(N2)N=CN=C3NC(C)C2=CC=CC=C2)CC1

InChI Identifier

InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)

InChI Key

OONFNUWBHFSNBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Phenylpyrroles

Alternative Parents

Substituents

2-phenylpyrrole
Pyrrolo[2,3-d]pyrimidine
Pyrrolopyrimidine
Benzylamine
Phenylmethylamine
Aminopyrimidine
Aralkylamine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Pyrimidine
Imidolactam
Benzenoid
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
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	4.38	ALOGPS
logP	4.44	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	8.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	60.08 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.66 m³·mol⁻¹	ChemAxon
Polarizability	52.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	204.294	30932474
DeepCCS	[M-H]-	201.899	30932474
DeepCCS	[M-2H]-	235.082	30932474
DeepCCS	[M+Na]+	210.294	30932474
AllCCS	[M+H]+	213.3	32859911
AllCCS	[M+H-H2O]+	211.1	32859911
AllCCS	[M+NH4]+	215.4	32859911
AllCCS	[M+Na]+	215.9	32859911
AllCCS	[M-H]-	207.2	32859911
AllCCS	[M+Na-2H]-	207.9	32859911
AllCCS	[M+HCOO]-	208.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine	CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(N2)N=CN=C3NC(C)C2=CC=CC=C2)CC1	4656.3	Standard polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine	CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(N2)N=CN=C3NC(C)C2=CC=CC=C2)CC1	3841.8	Standard non polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine	CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(N2)N=CN=C3NC(C)C2=CC=CC=C2)CC1	4397.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,1TMS,isomer #1	CCN1CCN(CC2=CC=C(C3=CC4=C(NC(C)C5=CC=CC=C5)N=CN=C4N3[Si](C)(C)C)C=C2)CC1	3823.8	Semi standard non polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,1TMS,isomer #1	CCN1CCN(CC2=CC=C(C3=CC4=C(NC(C)C5=CC=CC=C5)N=CN=C4N3[Si](C)(C)C)C=C2)CC1	2788.9	Standard non polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,1TMS,isomer #1	CCN1CCN(CC2=CC=C(C3=CC4=C(NC(C)C5=CC=CC=C5)N=CN=C4N3[Si](C)(C)C)C=C2)CC1	4994.6	Standard polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,1TMS,isomer #2	CCN1CCN(CC2=CC=C(C3=CC4=C(N(C(C)C5=CC=CC=C5)[Si](C)(C)C)N=CN=C4[NH]3)C=C2)CC1	3814.7	Semi standard non polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,1TMS,isomer #2	CCN1CCN(CC2=CC=C(C3=CC4=C(N(C(C)C5=CC=CC=C5)[Si](C)(C)C)N=CN=C4[NH]3)C=C2)CC1	2567.9	Standard non polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,1TMS,isomer #2	CCN1CCN(CC2=CC=C(C3=CC4=C(N(C(C)C5=CC=CC=C5)[Si](C)(C)C)N=CN=C4[NH]3)C=C2)CC1	4963.4	Standard polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,2TMS,isomer #1	CCN1CCN(CC2=CC=C(C3=CC4=C(N(C(C)C5=CC=CC=C5)[Si](C)(C)C)N=CN=C4N3[Si](C)(C)C)C=C2)CC1	3755.4	Semi standard non polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,2TMS,isomer #1	CCN1CCN(CC2=CC=C(C3=CC4=C(N(C(C)C5=CC=CC=C5)[Si](C)(C)C)N=CN=C4N3[Si](C)(C)C)C=C2)CC1	2789.4	Standard non polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,2TMS,isomer #1	CCN1CCN(CC2=CC=C(C3=CC4=C(N(C(C)C5=CC=CC=C5)[Si](C)(C)C)N=CN=C4N3[Si](C)(C)C)C=C2)CC1	4719.2	Standard polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,1TBDMS,isomer #1	CCN1CCN(CC2=CC=C(C3=CC4=C(NC(C)C5=CC=CC=C5)N=CN=C4N3[Si](C)(C)C(C)(C)C)C=C2)CC1	3956.2	Semi standard non polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,1TBDMS,isomer #1	CCN1CCN(CC2=CC=C(C3=CC4=C(NC(C)C5=CC=CC=C5)N=CN=C4N3[Si](C)(C)C(C)(C)C)C=C2)CC1	3085.6	Standard non polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,1TBDMS,isomer #1	CCN1CCN(CC2=CC=C(C3=CC4=C(NC(C)C5=CC=CC=C5)N=CN=C4N3[Si](C)(C)C(C)(C)C)C=C2)CC1	5033.9	Standard polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,1TBDMS,isomer #2	CCN1CCN(CC2=CC=C(C3=CC4=C(N(C(C)C5=CC=CC=C5)[Si](C)(C)C(C)(C)C)N=CN=C4[NH]3)C=C2)CC1	3967.9	Semi standard non polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,1TBDMS,isomer #2	CCN1CCN(CC2=CC=C(C3=CC4=C(N(C(C)C5=CC=CC=C5)[Si](C)(C)C(C)(C)C)N=CN=C4[NH]3)C=C2)CC1	2895.7	Standard non polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,1TBDMS,isomer #2	CCN1CCN(CC2=CC=C(C3=CC4=C(N(C(C)C5=CC=CC=C5)[Si](C)(C)C(C)(C)C)N=CN=C4[NH]3)C=C2)CC1	5005.9	Standard polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,2TBDMS,isomer #1	CCN1CCN(CC2=CC=C(C3=CC4=C(N(C(C)C5=CC=CC=C5)[Si](C)(C)C(C)(C)C)N=CN=C4N3[Si](C)(C)C(C)(C)C)C=C2)CC1	4061.4	Semi standard non polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,2TBDMS,isomer #1	CCN1CCN(CC2=CC=C(C3=CC4=C(N(C(C)C5=CC=CC=C5)[Si](C)(C)C(C)(C)C)N=CN=C4N3[Si](C)(C)C(C)(C)C)C=C2)CC1	3506.7	Standard non polar	33892256
(R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine,2TBDMS,isomer #1	CCN1CCN(CC2=CC=C(C3=CC4=C(N(C(C)C5=CC=CC=C5)[Si](C)(C)C(C)(C)C)N=CN=C4N3[Si](C)(C)C(C)(C)C)C=C2)CC1	4795.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3403900000-d8b7b1b3bcaf15ff516b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 10V, Positive-QTOF	splash10-0006-0001900000-a6161684d5cb748d9b9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 20V, Positive-QTOF	splash10-004l-0119400000-a1a3289654922568a448	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 40V, Positive-QTOF	splash10-056r-2759300000-f3a3148b23fc7a2455af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 10V, Negative-QTOF	splash10-000i-0000900000-1635ebb58287694a3fdd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 20V, Negative-QTOF	splash10-000i-0102900000-9b6d40c50507a2047edb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 40V, Negative-QTOF	splash10-014r-4329300000-4d575ea5aadb0a28280c	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

9753283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11578515

PDB ID

Not Available

ChEBI ID

170005

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 (R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (HMDB0246698)

MOL for HMDB0246698 ((R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine)

3D MOL for HMDB0246698 ((R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine)

3D SDF for HMDB0246698 ((R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine)

3D-SDF for HMDB0246698 ((R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine)

PDB for HMDB0246698 ((R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine)

3D PDB for HMDB0246698 ((R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine)

SMILES for HMDB0246698 ((R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine)

INCHI for HMDB0246698 ((R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine)

Structure for HMDB0246698 ((R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine)

3D Structure for HMDB0246698 ((R)-6-(4-((4-Ethylpiperazin-1-yl)methyl)phenyl)-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra