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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:58:39 UTC

Update Date

2021-09-26 22:52:54 UTC

HMDB ID

HMDB0244848

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine

Description

3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine belongs to the class of organic compounds known as pyrazolylpyridines. Pyrazolylpyridines are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond. Based on a literature review very few articles have been published on 3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(6-(dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-n,n-dipropylpyrazolo[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-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[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

  Mrv1652309102123582D          

 28 30  0  0  0  0            999 V2000
   -0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -1.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076    0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    1.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.0974    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END

HMDB0244848
     RDKit          3D
3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[...
 60 62  0  0  0  0  0  0  0  0999 V2000
   -6.6738    2.1959   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    1.2944   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123    1.0553    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    0.1965    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   -1.1819   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.9041    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -3.3383    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    0.7482   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    2.1036    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    2.6471    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    4.1362    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    1.8309   -0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    0.5075   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -0.5120   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -0.3891   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -0.2962   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659   -0.1876   -1.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -0.1659   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630   -0.0595   -0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880    1.2333   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717   -1.2470   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -0.2580    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -0.3690    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -0.4628    2.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.6765   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -3.0469   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -1.3185   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -0.0303   -0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108    2.7976   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5540    1.6301   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3799    2.8896    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    1.7299   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663    0.3485   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    0.4973    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    2.0055    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -1.7751   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727   -1.2043   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -1.8966    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -1.4982    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -3.5983   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -4.0249    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6831   -3.4920    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    2.8010    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    4.4685    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    4.6681   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    4.3578   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -0.3138   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444    1.1061   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    1.9700   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421    1.5903    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   -2.0723   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816   -1.0084   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086   -1.5453    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -0.2412    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.5243    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    0.1731    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -0.1378    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -2.9894   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -3.6973   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -3.5190    0.7671 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  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 14 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28  8  1  0
 28 13  1  0
 23 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 16 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
M  END

  Mrv1652309102123582D          

 28 30  0  0  0  0            999 V2000
   -0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -1.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076    0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637   -1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    1.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.0974    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244848

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCC)C1=CC(C)=NC2=C(C(C)=NN12)C1=CN=C(C=C1C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3

> <INCHI_KEY>
ANNRUWYFVIGKHA-UHFFFAOYSA-N

> <FORMULA>
C22H32N6

> <MOLECULAR_WEIGHT>
380.54

> <EXACT_MASS>
380.268845054

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.14732137083096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[7-(dipropylamino)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N,4-trimethylpyridin-2-amine

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.517184238666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.63101956170461

> <JCHEM_POLAR_SURFACE_AREA>
49.56000000000001

> <JCHEM_REFRACTIVITY>
127.9463

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[7-(dipropylamino)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N,4-trimethylpyridin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244848
     RDKit          3D
3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[...
 60 62  0  0  0  0  0  0  0  0999 V2000
   -6.6738    2.1959   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    1.2944   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123    1.0553    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    0.1965    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   -1.1819   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.9041    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -3.3383    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    0.7482   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    2.1036    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    2.6471    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    4.1362    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    1.8309   -0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    0.5075   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -0.5120   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -0.3891   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -0.2962   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659   -0.1876   -1.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -0.1659   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630   -0.0595   -0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880    1.2333   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717   -1.2470   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -0.2580    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -0.3690    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -0.4628    2.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.6765   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -3.0469   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -1.3185   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -0.0303   -0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108    2.7976   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5540    1.6301   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3799    2.8896    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    1.7299   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663    0.3485   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    0.4973    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    2.0055    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -1.7751   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727   -1.2043   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -1.8966    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -1.4982    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -3.5983   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -4.0249    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6831   -3.4920    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    2.8010    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    4.4685    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    4.6681   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    4.3578   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -0.3138   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444    1.1061   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    1.9700   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421    1.5903    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   -2.0723   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816   -1.0084   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086   -1.5453    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -0.2412    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.5243    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    0.1731    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -0.1378    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -2.9894   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -3.6973   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -3.5190    0.7671 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  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 14 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28  8  1  0
 28 13  1  0
 23 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 16 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.540  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -3.286   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.310  -3.286   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.080  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.390  -5.954   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -1.953   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310  -0.619   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080   0.715   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.620   0.715   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.390  -0.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.896  -0.939   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.057  -2.471   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.650  -3.097   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       4.620  -1.953   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.391  -3.241   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.041   0.091   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.721   1.598   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.865   2.628   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      10.330   2.152   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.650   0.646   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.505  -0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.826  -1.891   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      11.474   3.183   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      11.154   4.689   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.939   2.707   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.310   2.048   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15    8   12                                                  
CONECT   17   14                                                            
CONECT   18   13   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   10                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0244848
HETATM    1  C1  UNL     1      -6.674   2.196  -0.472  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.512   1.294  -0.844  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.612   1.055   0.353  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.492   0.196   0.031  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.818  -1.182  -0.248  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.287  -1.904   1.001  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.606  -3.338   0.607  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.182   0.748  -0.013  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.930   2.104   0.035  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.652   2.647   0.022  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.504   4.136   0.078  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.411   1.831  -0.039  1.00  0.00           N  
HETATM   13  C11 UNL     1       0.182   0.507  -0.086  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.136  -0.512  -0.145  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.587  -0.389  -0.173  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.312  -0.296  -1.339  1.00  0.00           C  
HETATM   17  N3  UNL     1       4.666  -0.188  -1.335  1.00  0.00           N  
HETATM   18  C15 UNL     1       5.361  -0.166  -0.185  1.00  0.00           C  
HETATM   19  N4  UNL     1       6.763  -0.059  -0.187  1.00  0.00           N  
HETATM   20  C16 UNL     1       7.388   1.233  -0.238  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.572  -1.247  -0.131  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.649  -0.258   0.998  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.280  -0.369   1.031  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.601  -0.463   2.341  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.408  -1.676  -0.168  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.961  -3.047  -0.230  1.00  0.00           C  
HETATM   27  N5  UNL     1      -0.881  -1.319  -0.124  1.00  0.00           N  
HETATM   28  N6  UNL     1      -1.062  -0.030  -0.074  1.00  0.00           N  
HETATM   29  H1  UNL     1      -7.011   2.798  -1.364  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.554   1.630  -0.095  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.380   2.890   0.348  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.972   1.730  -1.692  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.966   0.349  -1.203  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.209   0.497   1.145  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.355   2.006   0.828  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.037  -1.775  -0.719  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.673  -1.204  -1.005  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.444  -1.897   1.712  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.193  -1.498   1.451  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.070  -3.598  -0.347  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.284  -4.025   1.421  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.683  -3.492   0.388  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.744   2.801   0.077  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.436   4.468   1.138  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.264   4.668  -0.502  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.491   4.358  -0.365  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.743  -0.314  -2.273  1.00  0.00           H  
HETATM   48  H20 UNL     1       8.344   1.106  -0.798  1.00  0.00           H  
HETATM   49  H21 UNL     1       6.768   1.970  -0.793  1.00  0.00           H  
HETATM   50  H22 UNL     1       7.642   1.590   0.785  1.00  0.00           H  
HETATM   51  H23 UNL     1       7.150  -2.072  -0.735  1.00  0.00           H  
HETATM   52  H24 UNL     1       8.582  -1.008  -0.507  1.00  0.00           H  
HETATM   53  H25 UNL     1       7.609  -1.545   0.956  1.00  0.00           H  
HETATM   54  H26 UNL     1       5.194  -0.241   1.912  1.00  0.00           H  
HETATM   55  H27 UNL     1       2.679  -1.524   2.686  1.00  0.00           H  
HETATM   56  H28 UNL     1       3.148   0.173   3.084  1.00  0.00           H  
HETATM   57  H29 UNL     1       1.549  -0.138   2.301  1.00  0.00           H  
HETATM   58  H30 UNL     1       1.965  -2.989  -0.699  1.00  0.00           H  
HETATM   59  H31 UNL     1       0.334  -3.697  -0.889  1.00  0.00           H  
HETATM   60  H32 UNL     1       1.013  -3.519   0.767  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5    8
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7   40   41   42
CONECT    8    9    9   28
CONECT    9   10   43
CONECT   10   11   12   12
CONECT   11   44   45   46
CONECT   12   13
CONECT   13   14   14   28
CONECT   14   15   25
CONECT   15   16   16   23
CONECT   16   17   47
CONECT   17   18   18
CONECT   18   19   22
CONECT   19   20   21
CONECT   20   48   49   50
CONECT   21   51   52   53
CONECT   22   23   23   54
CONECT   23   24
CONECT   24   55   56   57
CONECT   25   26   27   27
CONECT   26   58   59   60
CONECT   27   28
END

HMDB0244848
     RDKit          3D
3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[...
 60 62  0  0  0  0  0  0  0  0999 V2000
   -6.6738    2.1959   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    1.2944   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123    1.0553    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    0.1965    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   -1.1819   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.9041    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -3.3383    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    0.7482   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    2.1036    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    2.6471    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    4.1362    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    1.8309   -0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    0.5075   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -0.5120   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -0.3891   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -0.2962   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659   -0.1876   -1.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -0.1659   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630   -0.0595   -0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880    1.2333   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717   -1.2470   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -0.2580    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -0.3690    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -0.4628    2.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.6765   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -3.0469   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -1.3185   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -0.0303   -0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108    2.7976   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5540    1.6301   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3799    2.8896    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    1.7299   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663    0.3485   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    0.4973    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    2.0055    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -1.7751   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727   -1.2043   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -1.8966    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -1.4982    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -3.5983   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -4.0249    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6831   -3.4920    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    2.8010    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    4.4685    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    4.6681   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    4.3578   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -0.3138   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444    1.1061   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    1.9700   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421    1.5903    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   -2.0723   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816   -1.0084   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086   -1.5453    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -0.2412    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.5243    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    0.1731    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -0.1378    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -2.9894   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -3.6973   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -3.5190    0.7671 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂N₆

Average Molecular Weight

380.54

Monoisotopic Molecular Weight

380.268845054

IUPAC Name

5-[7-(dipropylamino)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N,4-trimethylpyridin-2-amine

Traditional Name

5-[7-(dipropylamino)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N,4-trimethylpyridin-2-amine

CAS Registry Number

Not Available

SMILES

CCCN(CCC)C1=CC(C)=NC2=C(C(C)=NN12)C1=CN=C(C=C1C)N(C)C

InChI Identifier

InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3

InChI Key

ANNRUWYFVIGKHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazolylpyridines. Pyrazolylpyridines are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyrazolylpyridines

Direct Parent

Pyrazolylpyridines

Alternative Parents

Substituents

3-pyrazolylpyridine
Pyrazolo[1,5-a]pyrimidine
Pyrazolopyrimidine
Dialkylarylamine
Aminopyridine
Methylpyridine
Aminopyrimidine
Imidolactam
Pyrimidine
Azole
Pyrazole
Heteroaromatic compound
Azacycle
Organonitrogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.04	ALOGPS
logP	4.52	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	6.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.56 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.95 m³·mol⁻¹	ChemAxon
Polarizability	46.15 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]-	228.738	30932474
DeepCCS	[M+Na]+	203.966	30932474
AllCCS	[M+H]+	194.8	32859911
AllCCS	[M+H-H2O]+	192.2	32859911
AllCCS	[M+NH4]+	197.2	32859911
AllCCS	[M+Na]+	197.8	32859911
AllCCS	[M-H]-	199.1	32859911
AllCCS	[M+Na-2H]-	199.9	32859911
AllCCS	[M+HCOO]-	200.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine	CCCN(CCC)C1=CC(C)=NC2=C(C(C)=NN12)C1=CN=C(C=C1C)N(C)C	3200.0	Standard polar	33892256
3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine	CCCN(CCC)C1=CC(C)=NC2=C(C(C)=NN12)C1=CN=C(C=C1C)N(C)C	3071.6	Standard non polar	33892256
3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine	CCCN(CCC)C1=CC(C)=NC2=C(C(C)=NN12)C1=CN=C(C=C1C)N(C)C	3154.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ftu-3419000000-915e447b1d2fd339cd39	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[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-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine 10V, Positive-QTOF	splash10-001i-0009000000-68177e61d3da0f8cf5b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine 20V, Positive-QTOF	splash10-001i-0009000000-44107924c29279118db1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine 40V, Positive-QTOF	splash10-07r0-0198000000-b28668db2403244abaac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine 10V, Negative-QTOF	splash10-004i-0009000000-b8edd821cca5eb48be6a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine 20V, Negative-QTOF	splash10-004i-0019000000-d6829fe0929e80096a05	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine 40V, Negative-QTOF	splash10-01vk-0395000000-d57b4e1a9df22df1b388	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

7996999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9821250

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-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine (HMDB0244848)

MOL for HMDB0244848 (3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine)

3D MOL for HMDB0244848 (3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine)

3D SDF for HMDB0244848 (3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine)

3D-SDF for HMDB0244848 (3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine)

PDB for HMDB0244848 (3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine)

3D PDB for HMDB0244848 (3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine)

SMILES for HMDB0244848 (3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine)

INCHI for HMDB0244848 (3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine)

Structure for HMDB0244848 (3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine)

3D Structure for HMDB0244848 (3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra