3D structure for 2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine (DB07937)

16744441
  -OEChem-10051721113D

60 63  0     0  0  0  0  0  0999 V2000
   -6.0722    2.0101   -0.3064 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -2.1044   -0.4198 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5098    0.4651   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -2.1779   -0.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    1.7231    0.3345 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    2.2494    0.7575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    1.1615   -0.9141 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    0.0075    0.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    2.7893   -0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -0.6967   -0.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    0.2985    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    2.1492   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    1.9832   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6306    0.0502    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474    1.8565   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    1.9835    1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    1.2848    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232    1.6109   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    0.5854   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734    0.5098   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145    2.4855   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -0.8907   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -0.0341   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -3.8659   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -2.4024   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -4.1830    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    0.7609    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805   -1.3330    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129    0.2569    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092   -1.8369    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -5.6546   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254   -1.0420    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444   -0.0327    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342   -0.3142   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    1.6191   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    3.2247   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    2.9769   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    1.2685   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936   -1.0196    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    0.5733    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338    2.4416    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379    2.1172   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    2.7770    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    1.0483    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    3.1985    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -0.2859   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    1.2366   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    3.1782   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -4.1087   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -4.4977    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -1.7731   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -2.1689    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -3.9233    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -3.5754   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5040    0.8761    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3628   -2.8481    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -6.2875    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -5.8588    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -5.9416   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1706   -1.4344    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 45  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  2  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 19  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 31  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 32  2  0  0  0  0
 29 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07937

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOC1=NC(NCCN2CCOCC2)=C2N=CN(CC3=C(F)C=CC=C3F)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)

> <INCHI_KEY>
UGZWPZWADDDTRN-UHFFFAOYSA-N

> <FORMULA>
C22H28F2N6O2

> <MOLECULAR_WEIGHT>
446.4935

> <EXACT_MASS>
446.22418058

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.19716370775679928

> <JCHEM_AVERAGE_POLARIZABILITY>
47.229173664285724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-[2-(morpholin-4-yl)ethyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.6494022486666675

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.498632504128246

> <JCHEM_PKA_STRONGEST_BASIC>
6.390273342947458

> <JCHEM_POLAR_SURFACE_AREA>
77.33

> <JCHEM_REFRACTIVITY>
119.4112

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-02 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 2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine (DB07937)

Structure for 2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine (DB07937)