3D structure for 2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)ethanol (DB08325)

2856
  -OEChem-11111916543D

43 45  0     0  0  0  0  0  0999 V2000
    5.1994   -0.9863   -1.2172 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -5.2723    1.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    0.8966   -0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    2.4634    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -1.0982   -0.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    1.7333    0.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   -0.5291    0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556   -2.7568   -0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103    0.3116   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    0.2289   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    1.2181   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583    0.6873   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286    0.6444    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    2.2353   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    0.7983    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -1.3822   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    1.5977    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -3.2288   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -4.7472   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    0.5003   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    2.5613    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454    0.3666   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    2.4276    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    1.3302    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754   -0.7773   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    1.7613   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5136    0.1552   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705    0.4261   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    0.3528    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5852    0.1114    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427    1.7164    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717    2.9972   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    2.6883    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -3.4010   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -2.9007    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -2.8235   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -5.1079   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -5.1272   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -0.2443   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    3.4205    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    3.1777    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054    1.2392    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -5.0065    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 43  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08325

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(CCO)C1=NC(N([H])C2=CC(Cl)=CC=C2)=C2N=CN(C(C)C)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)

> <INCHI_KEY>
XZEFMZCNXDQXOZ-UHFFFAOYSA-N

> <FORMULA>
C16H19ClN6O

> <MOLECULAR_WEIGHT>
346.815

> <EXACT_MASS>
346.130886967

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.77925443929864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)ethan-1-ol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.800404858

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.22904027207899

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.112779683438113

> <JCHEM_PKA_STRONGEST_BASIC>
3.896292176387588

> <JCHEM_POLAR_SURFACE_AREA>
87.89

> <JCHEM_REFRACTIVITY>
95.6861

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <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-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)ethanol (DB08325)

Structure for 2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)ethanol (DB08325)