3D structure for 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide (DB08005)

16129582
  -OEChem-10051721123D

51 54  0     0  0  0  0  0  0999 V2000
    4.5746    2.4018   -1.2355 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937   -0.0880    0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995    0.2095   -0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    2.0410    0.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4321   -1.7154   -0.7211 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063    1.1445    0.3195 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888    3.1543   -0.9426 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676   -0.8458    1.9476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    0.9883    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473    1.4603    1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -0.2918    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    1.4996    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -0.1974   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -0.5018   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    2.1155   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.2479   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036   -2.5630   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    0.2016    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -1.0604   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168   -1.6988    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    2.2615   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    3.1961   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.3064    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7423   -1.9537    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -1.7249   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.9735    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -3.0004   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -3.6133   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    0.7798    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262    0.7643    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    2.4492    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -0.5494   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -1.1220    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050    2.2654   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    1.7619    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -1.1453   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    0.5632   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636    2.7479   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287   -2.0621   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8891   -2.7093   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158   -3.5342   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    4.0349   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    1.0928    2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214   -1.0427    2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5891   -2.6512   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1297   -1.0253   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5378   -1.8769    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.2608   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -3.4514    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -3.5177   -2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169   -4.6043   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  2  0  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08005

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC(=O)N1CCC(CC1)NC1=NC(C2=CNC3=CC=CC=C23)=C(Cl)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)

> <INCHI_KEY>
ARMFMDYRYOKSOW-UHFFFAOYSA-N

> <FORMULA>
C20H23ClN6O

> <MOLECULAR_WEIGHT>
398.889

> <EXACT_MASS>
398.162187095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.23946881512503e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.823059991761724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
2.4378209136666658

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.939922036979372

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.227418929167731

> <JCHEM_PKA_STRONGEST_BASIC>
2.0072401212614706

> <JCHEM_POLAR_SURFACE_AREA>
85.94

> <JCHEM_REFRACTIVITY>
111.56190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 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 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide (DB08005)

Structure for 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide (DB08005)