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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:29:16 UTC

Update Date

2021-09-26 22:51:59 UTC

HMDB ID

HMDB0244322

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline

Description

1062368-24-4 belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on 1062368-24-4. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 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


  Mrv0541 05041406492D          

 31 36  0  0  0  0            999 V2000
    0.1170   -0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -1.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    4.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -1.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    2.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    3.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 22  3  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24  4  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 10  2  0  0  0  0
 27 24  1  0  0  0  0
 28 15  2  0  0  0  0
 28 25  1  0  0  0  0
 29 16  2  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
 30 20  1  0  0  0  0
 31 17  1  0  0  0  0
 31 25  1  0  0  0  0
 31 29  1  0  0  0  0
M  END

HMDB0244322
     RDKit          3D
4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
 53 58  0  0  0  0  0  0  0  0999 V2000
    8.6075    1.5643    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581    1.6733    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    0.9284    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    0.0609    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -0.6799   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -0.6504    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.8053    2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -0.7287    2.5412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9397   -0.5347    1.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -0.4004    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -0.2028    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483   -0.0613    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461   -0.7222    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   -0.5799    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.2385    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229    0.3700    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947    1.3183   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970    0.5244   -1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369   -0.5076   -1.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8647   -0.5190    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717   -0.4769    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    0.8987   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    0.7319   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.1529   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -0.2895   -0.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -0.4792    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -1.5211   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438   -1.6275   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353   -0.8799   -1.8634 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618   -0.0332   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138    0.7012   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4930    2.1788    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212    2.3571    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690    1.0243    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223   -0.9668    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -0.4432    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.3579    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -1.0874    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0984    1.8559   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732    2.0858   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3407    0.0715   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7676    1.2189   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8230   -0.4838   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5123    0.2791    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3199   -1.4805    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0909   -1.5131    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5718    0.0093    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    1.5530   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    1.2765   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    0.0066   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -2.1127   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532   -2.2713   -2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552    0.6424   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 11 24  1  0
 24 25  2  0
 25 26  1  0
  5 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  1  1  0
 30  4  1  0
 26  6  2  0
 26  9  1  0
 23 12  1  0
 21 16  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  7 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
M  END


  Mrv0541 05041406492D          

 31 36  0  0  0  0            999 V2000
    0.1170   -0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -1.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    4.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -1.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    2.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    3.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 22  3  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24  4  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 10  2  0  0  0  0
 27 24  1  0  0  0  0
 28 15  2  0  0  0  0
 28 25  1  0  0  0  0
 29 16  2  0  0  0  0
 30 13  1  0  0  0  0
 30 14  1  0  0  0  0
 30 20  1  0  0  0  0
 31 17  1  0  0  0  0
 31 25  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244322

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CN(CCN1)C1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2

> <INCHI_KEY>
CDOVNWNANFFLFJ-UHFFFAOYSA-N

> <FORMULA>
C25H22N6

> <MOLECULAR_WEIGHT>
406.4824

> <EXACT_MASS>
406.190594734

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.98926015235518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.677193500666667

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.872366739094

> <JCHEM_POLAR_SURFACE_AREA>
58.35000000000001

> <JCHEM_REFRACTIVITY>
133.15129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244322
     RDKit          3D
4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
 53 58  0  0  0  0  0  0  0  0999 V2000
    8.6075    1.5643    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581    1.6733    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    0.9284    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    0.0609    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -0.6799   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -0.6504    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.8053    2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -0.7287    2.5412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9397   -0.5347    1.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -0.4004    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -0.2028    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483   -0.0613    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461   -0.7222    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   -0.5799    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.2385    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229    0.3700    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947    1.3183   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970    0.5244   -1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369   -0.5076   -1.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8647   -0.5190    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717   -0.4769    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    0.8987   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    0.7319   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.1529   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -0.2895   -0.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -0.4792    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -1.5211   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438   -1.6275   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353   -0.8799   -1.8634 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618   -0.0332   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138    0.7012   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4930    2.1788    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212    2.3571    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690    1.0243    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223   -0.9668    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -0.4432    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.3579    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -1.0874    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0984    1.8559   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732    2.0858   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3407    0.0715   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7676    1.2189   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8230   -0.4838   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5123    0.2791    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3199   -1.4805    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0909   -1.5131    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5718    0.0093    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    1.5530   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    1.2765   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    0.0066   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -2.1127   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532   -2.2713   -2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552    0.6424   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 11 24  1  0
 24 25  2  0
 25 26  1  0
  5 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  1  1  0
 30  4  1  0
 26  6  2  0
 26  9  1  0
 23 12  1  0
 21 16  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  7 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   22                                                       
CONECT    4    2   24                                                       
CONECT    5    7   18                                                       
CONECT    6    8   18                                                       
CONECT    7    5   20                                                       
CONECT    8    6   20                                                       
CONECT    9   10   21                                                       
CONECT   10    9   27                                                       
CONECT   11   13   26                                                       
CONECT   12   14   26                                                       
CONECT   13   11   30                                                       
CONECT   14   12   30                                                       
CONECT   15   19   28                                                       
CONECT   16   23   29                                                       
CONECT   17   19   31                                                       
CONECT   18    5    6   19                                                  
CONECT   19   15   17   18                                                  
CONECT   20    7    8   30                                                  
CONECT   21    9   22   23                                                  
CONECT   22    3   21   24                                                  
CONECT   23   16   21   25                                                  
CONECT   24    4   22   27                                                  
CONECT   25   23   28   31                                                  
CONECT   26   11   12                                                       
CONECT   27   10   24                                                       
CONECT   28   15   25                                                       
CONECT   29   16   31                                                       
CONECT   30   13   14   20                                                  
CONECT   31   17   25   29                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

COMPND    HMDB0244322
HETATM    1  C1  UNL     1       8.607   1.564   0.400  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.558   1.673   1.284  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.386   0.928   1.132  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.286   0.061   0.062  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.144  -0.680  -0.120  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.000  -0.650   0.786  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.984  -0.805   2.149  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.711  -0.729   2.541  1.00  0.00           N  
HETATM    9  N2  UNL     1       1.940  -0.535   1.489  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.586  -0.400   1.444  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.007  -0.203   0.214  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.448  -0.061   0.168  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.246  -0.722   1.071  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.613  -0.580   1.020  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.224   0.238   0.052  1.00  0.00           C  
HETATM   16  N3  UNL     1      -5.623   0.370   0.009  1.00  0.00           N  
HETATM   17  C14 UNL     1      -6.295   1.318  -0.823  1.00  0.00           C  
HETATM   18  C15 UNL     1      -7.097   0.524  -1.850  1.00  0.00           C  
HETATM   19  N4  UNL     1      -7.837  -0.508  -1.216  1.00  0.00           N  
HETATM   20  C16 UNL     1      -7.865  -0.519   0.208  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.472  -0.477   0.821  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.407   0.899  -0.852  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.035   0.732  -0.772  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.805  -0.153  -0.897  1.00  0.00           C  
HETATM   25  N5  UNL     1       2.150  -0.289  -0.828  1.00  0.00           N  
HETATM   26  C21 UNL     1       2.685  -0.479   0.383  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.097  -1.521  -1.211  1.00  0.00           C  
HETATM   28  C23 UNL     1       6.144  -1.628  -2.093  1.00  0.00           C  
HETATM   29  N6  UNL     1       7.235  -0.880  -1.863  1.00  0.00           N  
HETATM   30  C24 UNL     1       7.362  -0.033  -0.822  1.00  0.00           C  
HETATM   31  C25 UNL     1       8.514   0.701  -0.669  1.00  0.00           C  
HETATM   32  H1  UNL     1       9.493   2.179   0.583  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.621   2.357   2.140  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.569   1.024   1.816  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.822  -0.967   2.789  1.00  0.00           H  
HETATM   36  H5  UNL     1      -0.033  -0.443   2.336  1.00  0.00           H  
HETATM   37  H6  UNL     1      -1.786  -1.358   1.824  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.280  -1.087   1.717  1.00  0.00           H  
HETATM   39  H8  UNL     1      -7.098   1.856  -0.223  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.673   2.086  -1.291  1.00  0.00           H  
HETATM   41  H10 UNL     1      -6.341   0.072  -2.550  1.00  0.00           H  
HETATM   42  H11 UNL     1      -7.768   1.219  -2.417  1.00  0.00           H  
HETATM   43  H12 UNL     1      -8.823  -0.484  -1.556  1.00  0.00           H  
HETATM   44  H13 UNL     1      -8.512   0.279   0.642  1.00  0.00           H  
HETATM   45  H14 UNL     1      -8.320  -1.480   0.529  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.091  -1.513   0.881  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.572   0.009   1.813  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.800   1.553  -1.639  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.430   1.276  -1.513  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.286   0.007  -1.850  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.203  -2.113  -1.372  1.00  0.00           H  
HETATM   52  H21 UNL     1       6.153  -2.271  -2.960  1.00  0.00           H  
HETATM   53  H22 UNL     1       9.355   0.642  -1.342  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   33
CONECT    3    4    4   34
CONECT    4    5   30
CONECT    5    6   27   27
CONECT    6    7   26   26
CONECT    7    8    8   35
CONECT    8    9
CONECT    9   10   26
CONECT   10   11   11   36
CONECT   11   12   24
CONECT   12   13   13   23
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   22
CONECT   16   17   21
CONECT   17   18   39   40
CONECT   18   19   41   42
CONECT   19   20   43
CONECT   20   21   44   45
CONECT   21   46   47
CONECT   22   23   23   48
CONECT   23   49
CONECT   24   25   25   50
CONECT   25   26
CONECT   27   28   51
CONECT   28   29   29   52
CONECT   29   30
CONECT   30   31   31
CONECT   31   53
END

HMDB0244322
     RDKit          3D
4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
 53 58  0  0  0  0  0  0  0  0999 V2000
    8.6075    1.5643    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581    1.6733    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    0.9284    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    0.0609    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -0.6799   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -0.6504    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.8053    2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -0.7287    2.5412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9397   -0.5347    1.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -0.4004    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -0.2028    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483   -0.0613    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461   -0.7222    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   -0.5799    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.2385    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229    0.3700    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947    1.3183   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970    0.5244   -1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369   -0.5076   -1.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8647   -0.5190    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717   -0.4769    0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    0.8987   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    0.7319   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.1529   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -0.2895   -0.8282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -0.4792    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -1.5211   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438   -1.6275   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353   -0.8799   -1.8634 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618   -0.0332   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138    0.7012   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4930    2.1788    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212    2.3571    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690    1.0243    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223   -0.9668    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -0.4432    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.3579    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -1.0874    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0984    1.8559   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732    2.0858   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3407    0.0715   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7676    1.2189   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8230   -0.4838   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5123    0.2791    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3199   -1.4805    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0909   -1.5131    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5718    0.0093    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    1.5530   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    1.2765   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    0.0066   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -2.1127   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532   -2.2713   -2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552    0.6424   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 11 24  1  0
 24 25  2  0
 25 26  1  0
  5 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  1  1  0
 30  4  1  0
 26  6  2  0
 26  9  1  0
 23 12  1  0
 21 16  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  7 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₂N₆

Average Molecular Weight

406.4824

Monoisotopic Molecular Weight

406.190594734

IUPAC Name

4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline

Traditional Name

4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline

CAS Registry Number

Not Available

SMILES

C1CN(CCN1)C1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=NC2=CC=CC=C12

InChI Identifier

InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2

InChI Key

CDOVNWNANFFLFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Quinoline
Pyrazolopyrimidine
Pyrazolo[1,5-a]pyrimidine
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Benzenoid
Monocyclic benzene moiety
Pyrimidine
Pyridine
Heteroaromatic compound
Azole
Pyrazole
Tertiary amine
Azacycle
Secondary amine
Secondary aliphatic amine
Organonitrogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen 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	3.49	ALOGPS
logP	3.68	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	8.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.15 m³·mol⁻¹	ChemAxon
Polarizability	45.99 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]-	221.976	30932474
DeepCCS	[M+Na]+	197.176	30932474
AllCCS	[M+H]+	201.1	32859911
AllCCS	[M+H-H2O]+	198.7	32859911
AllCCS	[M+NH4]+	203.4	32859911
AllCCS	[M+Na]+	204.0	32859911
AllCCS	[M-H]-	197.8	32859911
AllCCS	[M+Na-2H]-	197.4	32859911
AllCCS	[M+HCOO]-	197.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline	C1CN(CCN1)C1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=NC2=CC=CC=C12	4751.2	Standard polar	33892256
4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline	C1CN(CCN1)C1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=NC2=CC=CC=C12	4100.6	Standard non polar	33892256
4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline	C1CN(CCN1)C1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=NC2=CC=CC=C12	4644.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline,1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=C(C3=CN4N=CC(C5=CC=NC6=CC=CC=C56)=C4N=C3)C=C2)CC1	4568.7	Semi standard non polar	33892256
4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline,1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=C(C3=CN4N=CC(C5=CC=NC6=CC=CC=C56)=C4N=C3)C=C2)CC1	4702.6	Standard non polar	33892256
4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline,1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=C(C3=CN4N=CC(C5=CC=NC6=CC=CC=C56)=C4N=C3)C=C2)CC1	5561.4	Standard polar	33892256
4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=C(C3=CN4N=CC(C5=CC=NC6=CC=CC=C56)=C4N=C3)C=C2)CC1	4828.6	Semi standard non polar	33892256
4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=C(C3=CN4N=CC(C5=CC=NC6=CC=CC=C56)=C4N=C3)C=C2)CC1	4886.9	Standard non polar	33892256
4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=C(C3=CN4N=CC(C5=CC=NC6=CC=CC=C56)=C4N=C3)C=C2)CC1	5686.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1209000000-3a36729cefa6b49be9f5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 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 - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 10V, Positive-QTOF	splash10-0a4i-0000900000-14da8e57a535db7899ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 20V, Positive-QTOF	splash10-0a4i-0006900000-01125fa776311c240e1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 40V, Positive-QTOF	splash10-03xr-0519100000-26fc652f271fca191878	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 10V, Negative-QTOF	splash10-0a4i-0000900000-c749401016ec01de91af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 20V, Negative-QTOF	splash10-0a4i-0003900000-d6d631dc73d58afdfb86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 40V, Negative-QTOF	splash10-03di-0309000000-332aed421d9119a3df0a	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

24715454

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25195294

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 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline (HMDB0244322)

MOL for HMDB0244322 (4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline)

3D MOL for HMDB0244322 (4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline)

3D SDF for HMDB0244322 (4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline)

3D-SDF for HMDB0244322 (4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline)

PDB for HMDB0244322 (4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline)

3D PDB for HMDB0244322 (4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline)

SMILES for HMDB0244322 (4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline)

INCHI for HMDB0244322 (4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline)

Structure for HMDB0244322 (4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline)

3D Structure for HMDB0244322 (4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra