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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:54:19 UTC

Update Date

2021-09-26 23:03:35 UTC

HMDB ID

HMDB0251541

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine

Description

8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine, also known as 4-(1,3-dimethoxy-2-propylamino)-2,7-dimethyl-8-(2,4-dichlorophenyl)(1,5-a)pyrazolo-1,3,5-triazine or DMP-696, belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on 8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-(2,4-dichlorophenyl)-n-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-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

  Mrv1652309112110542D          

 27 29  0  0  0  0            999 V2000
    6.4058   -2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -3.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -3.7305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -3.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948   -4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7498   -4.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977   -5.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908   -5.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5567   -5.0841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4329   -3.1718    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END

HMDB0251541
     RDKit          3D
8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-...
 48 50  0  0  0  0  0  0  0  0999 V2000
   -4.5198   -2.7576   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   -2.2657    1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -0.8953    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -0.2363    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    1.2649    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505    1.5784    0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664    2.9725    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.6416    0.7547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -0.1365    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    0.7000   -0.9910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    1.1782   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    2.1032   -2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    0.8048   -1.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.0360   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -0.6043    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -0.3208    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -1.0892   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -0.8183   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    0.2618   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259    0.6083   -1.3182 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9474    1.0326    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    0.7502    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    1.7282    1.7356 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -1.4055    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -2.1717    2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -1.3217    1.4497 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -0.5222    0.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -2.4196   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -3.8646   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057   -2.4668   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -0.5206    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -0.5308    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -0.4212   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    1.5456    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    1.8577   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    3.4446   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796    3.1219    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750    3.3408    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -1.2872    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    1.9546   -3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    1.8496   -3.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    3.1406   -2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   -1.9314   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040   -1.4096   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    1.8723    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -1.4892    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368   -2.4603    3.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -3.0867    1.9483 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
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27  9  1  0
 27 14  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
M  END

  Mrv1652309112110542D          

 27 29  0  0  0  0            999 V2000
    6.4058   -2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -3.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -3.7305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -3.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948   -4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7498   -4.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977   -5.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908   -5.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5567   -5.0841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4329   -3.1718    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251541

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC(COC)NC1=NC(C)=NC2=C(C(C)=NN12)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21Cl2N5O2/c1-10-16(14-6-5-12(19)7-15(14)20)17-21-11(2)22-18(25(17)24-10)23-13(8-26-3)9-27-4/h5-7,13H,8-9H2,1-4H3,(H,21,22,23)

> <INCHI_KEY>
MDWRPTOUDPFXKK-UHFFFAOYSA-N

> <FORMULA>
C18H21Cl2N5O2

> <MOLECULAR_WEIGHT>
410.3

> <EXACT_MASS>
409.1072303

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25408657404317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(2,4-dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.6670341790000025

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.822630911455494

> <JCHEM_PKA_STRONGEST_BASIC>
2.3456257215176457

> <JCHEM_POLAR_SURFACE_AREA>
73.57000000000001

> <JCHEM_REFRACTIVITY>
118.33370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2,4-dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251541
     RDKit          3D
8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-...
 48 50  0  0  0  0  0  0  0  0999 V2000
   -4.5198   -2.7576   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   -2.2657    1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -0.8953    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -0.2363    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    1.2649    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505    1.5784    0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664    2.9725    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.6416    0.7547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -0.1365    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    0.7000   -0.9910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    1.1782   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    2.1032   -2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    0.8048   -1.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.0360   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -0.6043    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -0.3208    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -1.0892   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -0.8183   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    0.2618   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259    0.6083   -1.3182 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9474    1.0326    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    0.7502    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    1.7282    1.7356 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -1.4055    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -2.1717    2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -1.3217    1.4497 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -0.5222    0.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -2.4196   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -3.8646   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057   -2.4668   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -0.5206    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -0.5308    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -0.4212   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    1.5456    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    1.8577   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    3.4446   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796    3.1219    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750    3.3408    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -1.2872    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    1.9546   -3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    1.8496   -3.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    3.1406   -2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   -1.9314   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040   -1.4096   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    1.8723    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -1.4892    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368   -2.4603    3.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -3.0867    1.9483 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
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27  9  1  0
 27 14  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  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      11.958  -5.469   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.188  -6.803   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       9.656  -6.964   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       9.336  -8.470   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.814  -8.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.320  -8.530   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.351  -7.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.857  -7.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.333  -9.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.302 -10.315   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.796  -9.994   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      17.839  -9.490   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0      13.875  -5.921   0.000  0.00  0.00          Cl+0
HETATM   15  N   UNK     0      10.669 -10.780   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.002 -10.780   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.668  -8.470   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    8                                                            
CONECT   15    5   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17    4   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   16                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0251541
HETATM    1  C1  UNL     1      -4.520  -2.758  -0.197  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.350  -2.266   1.080  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.346  -0.895   1.146  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.252  -0.236   0.334  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.441   1.265   0.525  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.750   1.578   0.090  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.866   2.973   0.290  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.942  -0.642   0.755  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.816  -0.137   0.054  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.925   0.700  -0.991  1.00  0.00           N  
HETATM   11  C7  UNL     1       0.140   1.178  -1.654  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.043   2.103  -2.811  1.00  0.00           C  
HETATM   13  N3  UNL     1       1.368   0.805  -1.257  1.00  0.00           N  
HETATM   14  C9  UNL     1       1.468  -0.036  -0.205  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.572  -0.604   0.444  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.943  -0.321   0.008  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.590  -1.089  -0.936  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.875  -0.818  -1.340  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.581   0.262  -0.800  1.00  0.00           C  
HETATM   20 CL1  UNL     1       8.226   0.608  -1.318  1.00  0.00          CL  
HETATM   21  C15 UNL     1       5.947   1.033   0.139  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.657   0.750   0.537  1.00  0.00           C  
HETATM   23 CL2  UNL     1       3.838   1.728   1.736  1.00  0.00          CL  
HETATM   24  C17 UNL     1       2.143  -1.405   1.477  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.027  -2.172   2.388  1.00  0.00           C  
HETATM   26  N4  UNL     1       0.797  -1.322   1.450  1.00  0.00           N  
HETATM   27  N5  UNL     1       0.416  -0.522   0.467  1.00  0.00           N  
HETATM   28  H1  UNL     1      -3.716  -2.420  -0.866  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.460  -3.865  -0.155  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.506  -2.467  -0.645  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.316  -0.521   0.728  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.287  -0.531   2.171  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.342  -0.421  -0.752  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.397   1.546   1.594  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.775   1.858  -0.097  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.079   3.445  -0.328  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.580   3.122   1.372  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.875   3.341   0.073  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.839  -1.287   1.551  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.954   1.955  -3.265  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.864   1.850  -3.510  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.162   3.141  -2.396  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.075  -1.931  -1.374  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.404  -1.410  -2.082  1.00  0.00           H  
HETATM   45  H18 UNL     1       6.498   1.872   0.558  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.831  -1.489   2.761  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.437  -2.460   3.283  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.433  -3.087   1.948  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4   31   32
CONECT    4    5    8   33
CONECT    5    6   34   35
CONECT    6    7
CONECT    7   36   37   38
CONECT    8    9   39
CONECT    9   10   10   27
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   40   41   42
CONECT   13   14
CONECT   14   15   15   27
CONECT   15   16   24
CONECT   16   17   17   22
CONECT   17   18   43
CONECT   18   19   19   44
CONECT   19   20   21
CONECT   21   22   22   45
CONECT   22   23
CONECT   24   25   26   26
CONECT   25   46   47   48
CONECT   26   27
END

HMDB0251541
     RDKit          3D
8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-...
 48 50  0  0  0  0  0  0  0  0999 V2000
   -4.5198   -2.7576   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   -2.2657    1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -0.8953    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -0.2363    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    1.2649    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505    1.5784    0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664    2.9725    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -0.6416    0.7547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -0.1365    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    0.7000   -0.9910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    1.1782   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    2.1032   -2.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    0.8048   -1.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.0360   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -0.6043    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -0.3208    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -1.0892   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -0.8183   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    0.2618   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259    0.6083   -1.3182 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9474    1.0326    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    0.7502    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    1.7282    1.7356 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -1.4055    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -2.1717    2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -1.3217    1.4497 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -0.5222    0.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -2.4196   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -3.8646   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057   -2.4668   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -0.5206    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -0.5308    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -0.4212   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    1.5456    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    1.8577   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    3.4446   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796    3.1219    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750    3.3408    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -1.2872    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    1.9546   -3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    1.8496   -3.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    3.1406   -2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   -1.9314   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040   -1.4096   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    1.8723    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -1.4892    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368   -2.4603    3.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -3.0867    1.9483 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
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27  9  1  0
 27 14  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(1,3-Dimethoxy-2-propylamino)-2,7-dimethyl-8-(2,4-dichlorophenyl)(1,5-a)pyrazolo-1,3,5-triazine	HMDB
DMP-696	HMDB
DMP 696	HMDB

Chemical Formula

C₁₈H₂₁Cl₂N₅O₂

Average Molecular Weight

410.3

Monoisotopic Molecular Weight

409.1072303

IUPAC Name

8-(2,4-dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

Traditional Name

8-(2,4-dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

CAS Registry Number

Not Available

SMILES

COCC(COC)NC1=NC(C)=NC2=C(C(C)=NN12)C1=C(Cl)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C18H21Cl2N5O2/c1-10-16(14-6-5-12(19)7-15(14)20)17-21-11(2)22-18(25(17)24-10)23-13(8-26-3)9-27-4/h5-7,13H,8-9H2,1-4H3,(H,21,22,23)

InChI Key

MDWRPTOUDPFXKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Pyrazolo[1,5-a][1,3,5]triazine
Pyrazolotriazine
1,3-dichlorobenzene
Amino-1,3,5-triazine
Aminotriazine
Chlorobenzene
Halobenzene
N-aliphatic s-triazine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
1,3,5-triazine
Benzenoid
Triazine
Heteroaromatic compound
Azacycle
Ether
Dialkyl ether
Organohalogen compound
Hydrocarbon derivative
Organic oxygen compound
Organochloride
Organonitrogen compound
Organooxygen 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	3.89	ALOGPS
logP	3.67	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	15.82	ChemAxon
pKa (Strongest Basic)	2.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.57 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.33 m³·mol⁻¹	ChemAxon
Polarizability	42.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	234.771	30932474
DeepCCS	[M+Na]+	210.853	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine	COCC(COC)NC1=NC(C)=NC2=C(C(C)=NN12)C1=C(Cl)C=C(Cl)C=C1	4100.6	Standard polar	33892256
8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine	COCC(COC)NC1=NC(C)=NC2=C(C(C)=NN12)C1=C(Cl)C=C(Cl)C=C1	3000.2	Standard non polar	33892256
8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine	COCC(COC)NC1=NC(C)=NC2=C(C(C)=NN12)C1=C(Cl)C=C(Cl)C=C1	3039.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine,1TMS,isomer #1	COCC(COC)N(C1=NC(C)=NC2=C(C3=CC=C(Cl)C=C3Cl)C(C)=NN12)[Si](C)(C)C	2985.4	Semi standard non polar	33892256
8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine,1TMS,isomer #1	COCC(COC)N(C1=NC(C)=NC2=C(C3=CC=C(Cl)C=C3Cl)C(C)=NN12)[Si](C)(C)C	2680.9	Standard non polar	33892256
8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine,1TMS,isomer #1	COCC(COC)N(C1=NC(C)=NC2=C(C3=CC=C(Cl)C=C3Cl)C(C)=NN12)[Si](C)(C)C	4055.0	Standard polar	33892256
8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine,1TBDMS,isomer #1	COCC(COC)N(C1=NC(C)=NC2=C(C3=CC=C(Cl)C=C3Cl)C(C)=NN12)[Si](C)(C)C(C)(C)C	3109.6	Semi standard non polar	33892256
8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine,1TBDMS,isomer #1	COCC(COC)N(C1=NC(C)=NC2=C(C3=CC=C(Cl)C=C3Cl)C(C)=NN12)[Si](C)(C)C(C)(C)C	2895.7	Standard non polar	33892256
8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine,1TBDMS,isomer #1	COCC(COC)N(C1=NC(C)=NC2=C(C3=CC=C(Cl)C=C3Cl)C(C)=NN12)[Si](C)(C)C(C)(C)C	4056.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6t-3419000000-68f3c8fea818b33009f7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-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 - 8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine 10V, Positive-QTOF	splash10-03di-0000900000-ba6a55e9eb9a24b95f7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine 20V, Positive-QTOF	splash10-03di-1009800000-158dc3b11bb9e6905dd7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine 40V, Positive-QTOF	splash10-008c-1079000000-d457d461c9660095eecf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine 10V, Negative-QTOF	splash10-0a4i-0002900000-6cc2a940dd800123d0bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine 20V, Negative-QTOF	splash10-001i-0019100000-172733327ea76f445e7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine 40V, Negative-QTOF	splash10-0api-5196100000-706158c13c4d7e6929c5	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

8085120

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9909468

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 8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine (HMDB0251541)

MOL for HMDB0251541 (8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine)

3D MOL for HMDB0251541 (8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine)

3D SDF for HMDB0251541 (8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine)

3D-SDF for HMDB0251541 (8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine)

PDB for HMDB0251541 (8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine)

3D PDB for HMDB0251541 (8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine)

SMILES for HMDB0251541 (8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine)

INCHI for HMDB0251541 (8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine)

Structure for HMDB0251541 (8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine)

3D Structure for HMDB0251541 (8-(2,4-Dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl)-2,7-dimethylpyrazolo[5,1-f][1,3,5]triazin-4-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra