3D structure for N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE (DB07128)

5287523
  -OEChem-10051720563D

45 47  0     0  0  0  0  0  0999 V2000
   -3.3513    3.1795    0.9617 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    1.1894   -0.3667 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -0.8877   -0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -0.4497   -0.0947 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -2.9640    0.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.6675    0.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -2.6970    0.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.0595   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    3.4889   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -0.1544   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    4.0909    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -2.2680    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527   -0.8115   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -2.2831    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -1.5693    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    5.5355    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658   -0.6893    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295   -1.0262   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -3.0339    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858    0.6034    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -0.0549   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -2.4108   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    1.5747    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579    1.2455   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    2.0519    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    1.7210   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    3.5090   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    4.1081   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    1.5618   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    3.5182    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    4.0514    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -0.3491   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    6.1564   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632    5.9478    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    5.6082   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -2.6114    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195   -3.5116    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -2.3709    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126   -3.8058   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    0.8801    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263   -0.2943   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -2.7354   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493   -2.4701   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -3.1113   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470    1.9921   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 36  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07128

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCNC1=CC(C)=NC2=NC(NC3=CC(Cl)=CC=C3C)=NN12

> <INCHI_IDENTIFIER>
InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)

> <INCHI_KEY>
ZTYBIJUAAWLJNU-UHFFFAOYSA-N

> <FORMULA>
C17H21ClN6

> <MOLECULAR_WEIGHT>
344.842

> <EXACT_MASS>
344.151622409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009161110893433395

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10580397344177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N7-butyl-N2-(5-chloro-2-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.466068775

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.037609177391731

> <JCHEM_PKA_STRONGEST_BASIC>
-0.004694817817029029

> <JCHEM_POLAR_SURFACE_AREA>
67.14

> <JCHEM_REFRACTIVITY>
109.79529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE (DB07128)

Structure for N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE (DB07128)