3D structure for N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (DB08006)

24882195
  -OEChem-10051721123D

40 44  0     0  0  0  0  0  0999 V2000
    1.8737   -1.3721    0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -0.4106   -0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    1.7830    0.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -1.4381   -1.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059    0.2723   -1.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -0.2774   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -1.3964    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    0.8256   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -0.2933    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -1.3815    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    0.8189   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -0.2849   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437   -1.3897    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -2.4924    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -0.3164    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -2.4838    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    1.9214   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949   -0.2858    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    0.8115    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.6262   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    1.8705    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    1.9129   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6233    0.8107   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    3.1424    1.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803   -0.9732   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    0.5697   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    1.6830   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   -2.2534    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -3.3649    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -3.3441    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -2.2785    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    2.7939   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4344   -1.1370    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.9830    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264    2.7670   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7080    0.8033   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    3.2744    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    3.1212    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    3.9911    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238   -1.5672   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  2  0  0  0  0
  4 25  2  0  0  0  0
  5 20  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  2  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 23  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08006

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OXYDLVAOXASTMW-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=NC2=NC=NN2C(NC2=CC3=CC4=CC=CC=C4C=C3C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3

> <INCHI_KEY>
OXYDLVAOXASTMW-UHFFFAOYSA-N

> <FORMULA>
C20H15N5

> <MOLECULAR_WEIGHT>
325.3666

> <EXACT_MASS>
325.132745505

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.734108963450727e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.92675766387927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(anthracen-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.852093058666667

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.99082952709973

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22157932938108799

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
108.83630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (DB08006)

Structure for N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (DB08006)