3D structure for 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol (DB07982)

11270500
  -OEChem-10051721123D

61 64  0     0  0  0  0  0  0999 V2000
    7.5307   -2.3803   -0.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5985   -1.2646    0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    0.6005   -0.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1025   -0.5707   -0.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -1.9031   -0.2417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    2.8412    0.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -3.0826    1.6376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.9435    0.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328    3.1302    0.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    1.4369   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -0.8468    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725    0.8084    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -1.2839   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    1.1563   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354   -1.2194   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    0.5773    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    2.3212   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495   -1.6155   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783   -0.4142    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    1.1318    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    2.8758   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    2.2811    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -0.9868    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614   -3.1455    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8106   -0.8167   -1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -0.9308   -2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801    0.4382    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724   -1.7416    1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806   -4.3804   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    2.2785    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279    1.2042    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416    2.5577    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    1.5582   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    2.4339    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -1.3922   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -1.1127    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523    0.7756    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7489    1.4253    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -2.3643   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117   -1.0716   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -0.3073    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    2.8032   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343   -2.5721   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7008    0.4526   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -0.1015    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    0.6627    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    3.7693   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6745   -1.1536   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566   -0.9536   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858    0.2586   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    0.1429   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -1.0402   -3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -1.3794   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755   -1.3898    2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    3.8212   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -4.4810   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217   -4.4007   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -5.2589    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    0.7864    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8493   -1.4449   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847    3.2400    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  1  0  0  0  0
  2 60  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  6 55  1  0  0  0  0
  7 24  2  0  0  0  0
  7 28  1  0  0  0  0
  8 27  2  0  0  0  0
  8 30  1  0  0  0  0
  9 30  2  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 31  1  0  0  0  0
 28 54  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 31 32  2  0  0  0  0
 31 59  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07982

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N1C(C)=NC=C1C1=NC(NC2=CC=C(C=C2)N2CCN(CC2)C(=O)CO)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)

> <INCHI_KEY>
PVTKDXZNSUHUMO-UHFFFAOYSA-N

> <FORMULA>
C23H29N7O2

> <MOLECULAR_WEIGHT>
435.5221

> <EXACT_MASS>
435.238273207

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09359586697769455

> <JCHEM_AVERAGE_POLARIZABILITY>
47.98756375235797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-{4-[4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}ethan-1-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
1.4879875466666679

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.614030031370211

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.58428808095689

> <JCHEM_PKA_STRONGEST_BASIC>
6.012160022281

> <JCHEM_POLAR_SURFACE_AREA>
99.41000000000001

> <JCHEM_REFRACTIVITY>
123.70789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-01 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 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol (DB07982)

Structure for 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol (DB07982)