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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:59:10 UTC

Update Date

2021-09-26 22:52:55 UTC

HMDB ID

HMDB0244857

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine

Description

N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine, also known as 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine or revaprazan hydrochloride, belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review very few articles have been published on N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-fluorophenyl)-4,5-dimethyl-6-[(1s)-1-methyl-3,4-dihydro-1h-isoquinolin-2-yl]pyrimidin-2-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-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


  Mrv1652309102123592D          

 27 30  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0244857
     RDKit          3D
N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2...
 50 53  0  0  0  0  0  0  0  0999 V2000
    0.6017   -4.8186    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -3.3518    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -2.8481   -0.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -1.5002   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -1.0492   -0.3961 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    0.2739   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    1.3448   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    2.6729   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    2.9326   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    4.1828   -0.7663 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    1.8589   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    0.5782   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.7182    0.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336   -1.1767    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.2864    0.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -0.2812    1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    1.1806    2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    1.7475    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984    2.5402    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    3.0587    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749    2.7917   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    1.9886   -1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372    1.4657   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    0.6216   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -0.2231   -1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -2.5313    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -3.0200    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -5.1145    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -5.3142    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -5.1029   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -1.8054   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    1.2205    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    3.4914    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    2.0232   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -0.2552   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -0.7310    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.7512    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    1.2720    3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    1.6734    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408    2.7980    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    3.6899    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    3.1946   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4545    1.2739   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -0.2685   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.2497   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -1.2525   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -4.0925    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -2.4788    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -2.9474    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  4 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 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
 14 26  2  0
 26 27  1  0
 26  2  1  0
 12  6  1  0
 24 15  1  0
 23 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END


  Mrv1652309102123592D          

 27 30  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244857

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1N(CCC2=CC=CC=C12)C1=NC(NC2=CC=C(F)C=C2)=NC(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)

> <INCHI_KEY>
LECZXZOBEZITCL-UHFFFAOYSA-N

> <FORMULA>
C22H23FN4

> <MOLECULAR_WEIGHT>
362.452

> <EXACT_MASS>
362.19067492

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.47254166478432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidin-2-amine

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.839378785000002

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.28863761263117

> <JCHEM_PKA_STRONGEST_BASIC>
5.974802959220642

> <JCHEM_POLAR_SURFACE_AREA>
41.050000000000004

> <JCHEM_REFRACTIVITY>
108.08670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
revaprazan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244857
     RDKit          3D
N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2...
 50 53  0  0  0  0  0  0  0  0999 V2000
    0.6017   -4.8186    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -3.3518    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -2.8481   -0.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -1.5002   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -1.0492   -0.3961 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    0.2739   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    1.3448   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    2.6729   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    2.9326   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    4.1828   -0.7663 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    1.8589   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    0.5782   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.7182    0.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336   -1.1767    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.2864    0.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -0.2812    1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    1.1806    2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    1.7475    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984    2.5402    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    3.0587    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749    2.7917   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    1.9886   -1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372    1.4657   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    0.6216   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -0.2231   -1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -2.5313    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -3.0200    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -5.1145    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -5.3142    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -5.1029   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -1.8054   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    1.2205    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    3.4914    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    2.0232   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -0.2552   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -0.7310    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.7512    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    1.2720    3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    1.6734    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408    2.7980    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    3.6899    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    3.1946   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    1.7935   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.2739   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -0.2685   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.2497   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -1.2525   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -4.0925    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -2.4788    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -2.9474    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  4 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 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
 14 26  2  0
 26 27  1  0
 26  2  1  0
 12  6  1  0
 24 15  1  0
 23 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0      -9.336   2.310   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0244857
HETATM    1  C1  UNL     1       0.602  -4.819   0.183  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.857  -3.352   0.149  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.073  -2.848  -0.091  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.331  -1.500  -0.127  1.00  0.00           C  
HETATM    5  N2  UNL     1       3.642  -1.049  -0.396  1.00  0.00           N  
HETATM    6  C4  UNL     1       4.091   0.274  -0.467  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.323   1.345  -0.104  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.786   2.673  -0.193  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.047   2.933  -0.657  1.00  0.00           C  
HETATM   10  F1  UNL     1       5.547   4.183  -0.766  1.00  0.00           F  
HETATM   11  C8  UNL     1       5.853   1.859  -1.035  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.375   0.578  -0.936  1.00  0.00           C  
HETATM   13  N3  UNL     1       1.274  -0.718   0.096  1.00  0.00           N  
HETATM   14  C10 UNL     1       0.034  -1.177   0.341  1.00  0.00           C  
HETATM   15  N4  UNL     1      -1.069  -0.286   0.575  1.00  0.00           N  
HETATM   16  C11 UNL     1      -1.825  -0.281   1.783  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.119   1.181   2.149  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.909   1.748   1.035  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.998   2.540   1.271  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.726   3.059   0.212  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.375   2.792  -1.096  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.271   1.989  -1.285  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.537   1.466  -0.252  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.373   0.622  -0.509  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.518  -0.223  -1.757  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.224  -2.531   0.377  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.598  -3.020   0.648  1.00  0.00           C  
HETATM   28  H1  UNL     1      -0.000  -5.114   1.056  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.589  -5.314   0.246  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.156  -5.103  -0.778  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.392  -1.805  -0.567  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.318   1.220   0.279  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.147   3.491   0.104  1.00  0.00           H  
HETATM   34  H7  UNL     1       6.859   2.023  -1.407  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.990  -0.255  -1.225  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.302  -0.731   2.642  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.839  -0.751   1.625  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.597   1.272   3.128  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.113   1.673   2.170  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.341   2.798   2.268  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.594   3.690   0.369  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.941   3.195  -1.924  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.015   1.793  -2.327  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.454   1.274  -0.611  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.556  -0.268  -2.127  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.914   0.250  -2.566  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.126  -1.253  -1.624  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.716  -4.093   0.374  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.357  -2.479   0.032  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.876  -2.947   1.716  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   26
CONECT    3    4
CONECT    4    5   13   13
CONECT    5    6   31
CONECT    6    7    7   12
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   11
CONECT   11   12   12   34
CONECT   12   35
CONECT   13   14
CONECT   14   15   26   26
CONECT   15   16   24
CONECT   16   17   36   37
CONECT   17   18   38   39
CONECT   18   19   19   23
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   22   42
CONECT   22   23   23   43
CONECT   23   24
CONECT   24   25   44
CONECT   25   45   46   47
CONECT   26   27
CONECT   27   48   49   50
END

HMDB0244857
     RDKit          3D
N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2...
 50 53  0  0  0  0  0  0  0  0999 V2000
    0.6017   -4.8186    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -3.3518    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -2.8481   -0.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -1.5002   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -1.0492   -0.3961 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    0.2739   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    1.3448   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    2.6729   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    2.9326   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    4.1828   -0.7663 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    1.8589   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    0.5782   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.7182    0.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336   -1.1767    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.2864    0.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -0.2812    1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    1.1806    2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    1.7475    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984    2.5402    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    3.0587    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749    2.7917   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    1.9886   -1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372    1.4657   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    0.6216   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -0.2231   -1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -2.5313    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -3.0200    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -5.1145    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -5.3142    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -5.1029   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -1.8054   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    1.2205    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    3.4914    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    2.0232   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -0.2552   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -0.7310    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.7512    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    1.2720    3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    1.6734    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408    2.7980    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    3.6899    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    3.1946   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    1.7935   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.2739   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -0.2685   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.2497   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -1.2525   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -4.0925    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -2.4788    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -2.9474    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  4 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 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
 14 26  2  0
 26 27  1  0
 26  2  1  0
 12  6  1  0
 24 15  1  0
 23 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6-Dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine	HMDB
Revaprazan hydrochloride	HMDB

Chemical Formula

C₂₂H₂₃FN₄

Average Molecular Weight

362.452

Monoisotopic Molecular Weight

362.19067492

IUPAC Name

N-(4-fluorophenyl)-4,5-dimethyl-6-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidin-2-amine

Traditional Name

revaprazan

CAS Registry Number

Not Available

SMILES

CC1N(CCC2=CC=CC=C12)C1=NC(NC2=CC=C(F)C=C2)=NC(C)=C1C

InChI Identifier

InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)

InChI Key

LECZXZOBEZITCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
Dialkylarylamine
Aniline or substituted anilines
Aminopyrimidine
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Imidolactam
Heteroaromatic compound
Secondary amine
Azacycle
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.17	ALOGPS
logP	5.84	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.29	ChemAxon
pKa (Strongest Basic)	5.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	108.09 m³·mol⁻¹	ChemAxon
Polarizability	40.47 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	217.541	30932474
DeepCCS	[M+Na]+	192.769	30932474
AllCCS	[M+H]+	191.4	32859911
AllCCS	[M+H-H2O]+	188.5	32859911
AllCCS	[M+NH4]+	194.0	32859911
AllCCS	[M+Na]+	194.8	32859911
AllCCS	[M-H]-	190.4	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	188.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	18.8274 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2445.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	524.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	241.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	257.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	273.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	926.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	953.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1707.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	651.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1821.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	491.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	499.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	286.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	365.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine	CC1N(CCC2=CC=CC=C12)C1=NC(NC2=CC=C(F)C=C2)=NC(C)=C1C	4228.5	Standard polar	33892256
N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine	CC1N(CCC2=CC=CC=C12)C1=NC(NC2=CC=C(F)C=C2)=NC(C)=C1C	2898.4	Standard non polar	33892256
N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine	CC1N(CCC2=CC=CC=C12)C1=NC(NC2=CC=C(F)C=C2)=NC(C)=C1C	3076.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine,1TMS,isomer #1	CC1=NC(N(C2=CC=C(F)C=C2)[Si](C)(C)C)=NC(N2CCC3=CC=CC=C3C2C)=C1C	2972.9	Semi standard non polar	33892256
N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine,1TMS,isomer #1	CC1=NC(N(C2=CC=C(F)C=C2)[Si](C)(C)C)=NC(N2CCC3=CC=CC=C3C2C)=C1C	2916.7	Standard non polar	33892256
N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine,1TMS,isomer #1	CC1=NC(N(C2=CC=C(F)C=C2)[Si](C)(C)C)=NC(N2CCC3=CC=CC=C3C2C)=C1C	3602.0	Standard polar	33892256
N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine,1TBDMS,isomer #1	CC1=NC(N(C2=CC=C(F)C=C2)[Si](C)(C)C(C)(C)C)=NC(N2CCC3=CC=CC=C3C2C)=C1C	3139.2	Semi standard non polar	33892256
N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine,1TBDMS,isomer #1	CC1=NC(N(C2=CC=C(F)C=C2)[Si](C)(C)C(C)(C)C)=NC(N2CCC3=CC=CC=C3C2C)=C1C	3127.4	Standard non polar	33892256
N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine,1TBDMS,isomer #1	CC1=NC(N(C2=CC=C(F)C=C2)[Si](C)(C)C(C)(C)C)=NC(N2CCC3=CC=CC=C3C2C)=C1C	3685.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-0729000000-5aadee754bb4aca21f1b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-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 - N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine 10V, Positive-QTOF	splash10-03di-0009000000-67370618d1cd58fb706f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine 20V, Positive-QTOF	splash10-03di-0129000000-e7b8fc2e3a7519cc8243	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine 40V, Positive-QTOF	splash10-05fr-1952000000-4b75f1352974ccf4e837	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine 10V, Negative-QTOF	splash10-03di-0009000000-5ffb66c958c694752efe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine 20V, Negative-QTOF	splash10-03di-0249000000-3684fbc9adbddb16f5d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine 40V, Negative-QTOF	splash10-009l-1972000000-039d91743eca1072a8e4	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

176801

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

204104

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-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine (HMDB0244857)

MOL for HMDB0244857 (N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine)

3D MOL for HMDB0244857 (N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine)

3D SDF for HMDB0244857 (N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine)

3D-SDF for HMDB0244857 (N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine)

PDB for HMDB0244857 (N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine)

3D PDB for HMDB0244857 (N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine)

SMILES for HMDB0244857 (N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine)

INCHI for HMDB0244857 (N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine)

Structure for HMDB0244857 (N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine)

3D Structure for HMDB0244857 (N-(4-Fluorophenyl)-4,5-dimethyl-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-YL]pyrimidin-2-amine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra