3D structure for 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide (DB08026)

24801863
  -OEChem-10051721133D

50 53  0     0  0  0  0  0  0999 V2000
   -6.0022    1.7177    0.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927    0.4872   -0.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -1.7376    0.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.1586    0.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2386    0.3887   -0.6172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -3.1816   -0.7784 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    0.7781   -0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    0.4433    1.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -0.5489    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -0.7525    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.6631    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -0.7416    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517    0.6250   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548    0.5080   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -2.0388   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681    0.9437   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -1.4841   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -0.5403    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -3.4450   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -2.6251   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5442    0.6620   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    1.3365    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249   -0.7194    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    1.4931   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    2.7179    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    2.7940   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    3.4157   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.3701    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -1.6964    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0509    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    1.5739    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    0.7508   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032   -0.8150    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -1.6315    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -0.1917   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    1.5630   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136   -0.4567   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367    1.2664   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -2.3796    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1976   -0.2126   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -2.8747   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -4.3640   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1129   -0.2707   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0472    1.3844   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4620    1.0676    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -1.6267    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    0.9817   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    3.1923    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    3.3930   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326    4.4672   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 40  1  0  0  0  0
  6 15  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 41  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08026

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)CN1CCC(CC1)NC1=NC(=CC=N1)C1=CN=C2C=CC=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)

> <INCHI_KEY>
AJLILYAPRHIFAS-UHFFFAOYSA-N

> <FORMULA>
C19H23N7O

> <MOLECULAR_WEIGHT>
365.4322

> <EXACT_MASS>
365.196408393

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5576367405564602

> <JCHEM_AVERAGE_POLARIZABILITY>
39.54103181372056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
-0.13779708766666776

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.418210611295336

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.819723044050395

> <JCHEM_PKA_STRONGEST_BASIC>
7.073317018983399

> <JCHEM_POLAR_SURFACE_AREA>
87.45

> <JCHEM_REFRACTIVITY>
105.63680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-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-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide (DB08026)

Structure for 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide (DB08026)