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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:54:34 UTC

Update Date

2021-09-26 23:03:36 UTC

HMDB ID

HMDB0251545

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

Description

3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine, also known as 4-(3-pentylamino)-DMMPP or 4-(3-pentylamino)-2,7-dimethyl-8-(2-methyl-4-methoxyphenyl)pyrazolo(1,5-a)pyrimidine, 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 3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-n-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-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          

 26 28  0  0  0  0            999 V2000
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  3  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END

HMDB0251545
     RDKit          3D
3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimid...
 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.0097   -1.8695    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -1.4318    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -0.2969   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889    1.0210   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755    1.0843   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -0.1768   -1.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    0.1152   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    0.3890    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    0.6624    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    0.9489    3.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    0.6699    1.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    0.4058    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    0.3392   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    0.5587   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    1.7770   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892    1.9001   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330    0.8198    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0574    0.9346    0.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157   -0.1786    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -0.4045    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947   -0.5299   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -1.8966    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    0.0333   -2.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -0.1368   -3.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   -0.0802   -1.9979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    0.1389   -0.7468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498   -1.5129    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -1.5326   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363   -2.9987    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -1.2278    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380   -2.2934   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -0.6298   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    1.7647   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299    1.3770    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9356    0.5883    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120    2.1638   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    0.6298   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -0.3271   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816    0.4068    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.7065    3.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    0.4696    3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    2.0587    3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    2.6526   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713    2.8683   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816   -1.0379    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4107   -0.5436    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8962    0.0543    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730   -1.2851    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -2.3700    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -2.4956   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -1.7814    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.2050   -3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    0.3232   -3.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887    0.3804   -4.1818 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
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 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  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 13 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26  7  1  0
 26 12  1  0
 21 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END


  Mrv1652309112110542D          

 26 28  0  0  0  0            999 V2000
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  3  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251545

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC)NC1=CC(C)=NC2=C(C(C)=NN12)C1=C(C)C=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N4O/c1-7-16(8-2)23-19-12-14(4)22-21-20(15(5)24-25(19)21)18-10-9-17(26-6)11-13(18)3/h9-12,16,23H,7-8H2,1-6H3

> <INCHI_KEY>
QBBJSFUFEUXTNU-UHFFFAOYSA-N

> <FORMULA>
C21H28N4O

> <MOLECULAR_WEIGHT>
352.482

> <EXACT_MASS>
352.226311538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.556797784713815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-(pentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
4.299185350000002

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.8760417238299794

> <JCHEM_POLAR_SURFACE_AREA>
51.45

> <JCHEM_REFRACTIVITY>
117.25970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-(pentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251545
     RDKit          3D
3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimid...
 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.0097   -1.8695    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -1.4318    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -0.2969   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889    1.0210   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755    1.0843   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -0.1768   -1.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    0.1152   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    0.3890    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    0.6624    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    0.9489    3.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    0.6699    1.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    0.4058    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    0.3392   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    0.5587   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    1.7770   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892    1.9001   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330    0.8198    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0574    0.9346    0.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157   -0.1786    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -0.4045    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947   -0.5299   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -1.8966    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    0.0333   -2.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -0.1368   -3.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   -0.0802   -1.9979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    0.1389   -0.7468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498   -1.5129    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -1.5326   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363   -2.9987    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -1.2278    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380   -2.2934   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -0.6298   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    1.7647   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299    1.3770    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9356    0.5883    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120    2.1638   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    0.6298   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -0.3271   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816    0.4068    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.7065    3.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    0.4696    3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    2.0587    3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    2.6526   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713    2.8683   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816   -1.0379    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4107   -0.5436    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8962    0.0543    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730   -1.2851    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -2.3700    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -2.4956   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -1.7814    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.2050   -3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    0.3232   -3.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887    0.3804   -4.1818 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
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 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  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 13 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26  7  1  0
 26 12  1  0
 21 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  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       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       4.787   1.540   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.877  -3.085   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.401  -4.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.895  -4.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.864  -3.725   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.419  -6.334   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.449  -7.479   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.383  -2.765   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    7   11                                                  
CONECT   16   13                                                            
CONECT   17   12   18   22                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23                                                            
CONECT   25   18                                                            
CONECT   26    9                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0251545
HETATM    1  C1  UNL     1      -6.010  -1.869   0.205  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.570  -1.432   0.178  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.235  -0.297  -0.732  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.889   1.021  -0.471  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.376   1.084  -0.561  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.851  -0.177  -1.079  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.777   0.115  -0.242  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.840   0.389   1.107  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.741   0.662   1.895  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.923   0.949   3.366  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.483   0.670   1.340  1.00  0.00           N  
HETATM   12  C10 UNL     1       0.567   0.406   0.025  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.673   0.339  -0.831  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.048   0.559  -0.437  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.671   1.777  -0.456  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.989   1.900  -0.063  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.733   0.820   0.361  1.00  0.00           C  
HETATM   18  O1  UNL     1       7.057   0.935   0.757  1.00  0.00           O  
HETATM   19  C16 UNL     1       7.816  -0.179   1.190  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.116  -0.405   0.382  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.795  -0.530  -0.011  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.196  -1.897   0.041  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.237   0.033  -2.096  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.065  -0.137  -3.316  1.00  0.00           C  
HETATM   25  N3  UNL     1      -0.097  -0.080  -1.998  1.00  0.00           N  
HETATM   26  N4  UNL     1      -0.499   0.139  -0.747  1.00  0.00           N  
HETATM   27  H1  UNL     1      -6.550  -1.513   1.105  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.486  -1.533  -0.729  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.036  -2.999   0.172  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.327  -1.228   1.269  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.938  -2.293  -0.165  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.767  -0.630  -1.731  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.475   1.765  -1.222  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.630   1.377   0.563  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.936   0.588   0.229  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.712   2.164  -0.659  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.682   0.630  -1.542  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.603  -0.327  -2.111  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.782   0.407   1.608  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.951   0.706   3.639  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.151   0.470   3.967  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.806   2.059   3.454  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.093   2.653  -0.791  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.471   2.868  -0.082  1.00  0.00           H  
HETATM   45  H19 UNL     1       7.682  -1.038   0.474  1.00  0.00           H  
HETATM   46  H20 UNL     1       7.411  -0.544   2.169  1.00  0.00           H  
HETATM   47  H21 UNL     1       8.896   0.054   1.249  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.673  -1.285   0.712  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.584  -2.370   0.968  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.531  -2.496  -0.816  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.092  -1.781   0.084  1.00  0.00           H  
HETATM   52  H26 UNL     1       2.107  -1.205  -3.572  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.062   0.323  -3.164  1.00  0.00           H  
HETATM   54  H28 UNL     1       1.589   0.380  -4.182  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    6   32
CONECT    4    5   33   34
CONECT    5   35   36   37
CONECT    6    7   38
CONECT    7    8    8   26
CONECT    8    9   39
CONECT    9   10   11   11
CONECT   10   40   41   42
CONECT   11   12
CONECT   12   13   13   26
CONECT   13   14   23
CONECT   14   15   15   21
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   20
CONECT   18   19
CONECT   19   45   46   47
CONECT   20   21   21   48
CONECT   21   22
CONECT   22   49   50   51
CONECT   23   24   25   25
CONECT   24   52   53   54
CONECT   25   26
END

HMDB0251545
     RDKit          3D
3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimid...
 54 56  0  0  0  0  0  0  0  0999 V2000
   -6.0097   -1.8695    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -1.4318    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -0.2969   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889    1.0210   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755    1.0843   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -0.1768   -1.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    0.1152   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    0.3890    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    0.6624    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    0.9489    3.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    0.6699    1.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    0.4058    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    0.3392   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    0.5587   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    1.7770   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892    1.9001   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330    0.8198    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0574    0.9346    0.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157   -0.1786    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -0.4045    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947   -0.5299   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -1.8966    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    0.0333   -2.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -0.1368   -3.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   -0.0802   -1.9979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    0.1389   -0.7468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498   -1.5129    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4859   -1.5326   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363   -2.9987    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274   -1.2278    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380   -2.2934   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -0.6298   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    1.7647   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299    1.3770    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9356    0.5883    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120    2.1638   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    0.6298   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -0.3271   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816    0.4068    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.7065    3.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    0.4696    3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    2.0587    3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    2.6526   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713    2.8683   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816   -1.0379    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4107   -0.5436    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8962    0.0543    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730   -1.2851    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -2.3700    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -2.4956   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -1.7814    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.2050   -3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    0.3232   -3.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887    0.3804   -4.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
  4  5  1  0
  3  6  1  0
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 25 26  1  0
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 21 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
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  4 34  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(3-Pentylamino)-DMMPP	MeSH
4-(3-Pentylamino)-2,7-dimethyl-8-(2-methyl-4-methoxyphenyl)pyrazolo(1,5-a)pyrimidine	MeSH

Chemical Formula

C₂₁H₂₈N₄O

Average Molecular Weight

352.482

Monoisotopic Molecular Weight

352.226311538

IUPAC Name

3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-(pentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

Traditional Name

3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-(pentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

CAS Registry Number

Not Available

SMILES

CCC(CC)NC1=CC(C)=NC2=C(C(C)=NN12)C1=C(C)C=C(OC)C=C1

InChI Identifier

InChI=1S/C21H28N4O/c1-7-16(8-2)23-19-12-14(4)22-21-20(15(5)24-25(19)21)18-10-9-17(26-6)11-13(18)3/h9-12,16,23H,7-8H2,1-6H3

InChI Key

QBBJSFUFEUXTNU-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]pyrimidine
Pyrazolopyrimidine
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aminopyrimidine
Toluene
Monocyclic benzene moiety
Benzenoid
Pyrimidine
Heteroaromatic compound
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen 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	5.34	ALOGPS
logP	4.3	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	2.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.26 m³·mol⁻¹	ChemAxon
Polarizability	41.56 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	227.128	30932474
DeepCCS	[M+Na]+	202.356	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine	CCC(CC)NC1=CC(C)=NC2=C(C(C)=NN12)C1=C(C)C=C(OC)C=C1	3653.9	Standard polar	33892256
3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine	CCC(CC)NC1=CC(C)=NC2=C(C(C)=NN12)C1=C(C)C=C(OC)C=C1	2872.6	Standard non polar	33892256
3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine	CCC(CC)NC1=CC(C)=NC2=C(C(C)=NN12)C1=C(C)C=C(OC)C=C1	2931.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine,1TMS,isomer #1	CCC(CC)N(C1=CC(C)=NC2=C(C3=CC=C(OC)C=C3C)C(C)=NN12)[Si](C)(C)C	2872.4	Semi standard non polar	33892256
3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine,1TMS,isomer #1	CCC(CC)N(C1=CC(C)=NC2=C(C3=CC=C(OC)C=C3C)C(C)=NN12)[Si](C)(C)C	2779.2	Standard non polar	33892256
3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine,1TMS,isomer #1	CCC(CC)N(C1=CC(C)=NC2=C(C3=CC=C(OC)C=C3C)C(C)=NN12)[Si](C)(C)C	3594.6	Standard polar	33892256
3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine,1TBDMS,isomer #1	CCC(CC)N(C1=CC(C)=NC2=C(C3=CC=C(OC)C=C3C)C(C)=NN12)[Si](C)(C)C(C)(C)C	3086.5	Semi standard non polar	33892256
3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine,1TBDMS,isomer #1	CCC(CC)N(C1=CC(C)=NC2=C(C3=CC=C(OC)C=C3C)C(C)=NN12)[Si](C)(C)C(C)(C)C	2972.2	Standard non polar	33892256
3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine,1TBDMS,isomer #1	CCC(CC)N(C1=CC(C)=NC2=C(C3=CC=C(OC)C=C3C)C(C)=NN12)[Si](C)(C)C(C)(C)C	3667.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1944000000-5947bbe68336deb647bf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-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 - 3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine 10V, Positive-QTOF	splash10-0udi-0009000000-d2f313d6e0931f53bcaf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine 20V, Positive-QTOF	splash10-0udi-0009000000-a4d84f3c4733f1b5dfd4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine 40V, Positive-QTOF	splash10-0gc0-1090000000-a1cad50e0684158fc9ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine 10V, Negative-QTOF	splash10-0udi-0019000000-e1c8e9b5ce12fb7e8ac0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine 20V, Negative-QTOF	splash10-0uxr-0059000000-bb08f0278a78928f6e83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine 40V, Negative-QTOF	splash10-0f89-1792000000-3fb96013c10d80f9d666	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

8060552

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9884878

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 3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (HMDB0251545)

MOL for HMDB0251545 (3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine)

3D MOL for HMDB0251545 (3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine)

3D SDF for HMDB0251545 (3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine)

3D-SDF for HMDB0251545 (3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine)

PDB for HMDB0251545 (3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine)

3D PDB for HMDB0251545 (3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine)

SMILES for HMDB0251545 (3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine)

INCHI for HMDB0251545 (3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine)

Structure for HMDB0251545 (3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine)

3D Structure for HMDB0251545 (3-(4-Methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra