3D structure for 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine (DB03916)

656967
  -OEChem-10051720243D

56 59  0     0  0  0  0  0  0999 V2000
   -0.0710   -2.7377   -2.1781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492    0.2653    0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    1.6844   -0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    3.6477   -0.9258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9967   -2.6471    0.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    0.7338    0.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -1.1665    0.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    0.9437    0.8949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -0.4635    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5323    1.5358    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    0.3521   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353    2.4179    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440   -0.5455    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    2.4258   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176   -1.8301    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    1.8880    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    2.6135   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    4.3236   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    3.8555   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    2.0789    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    2.9137    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    0.2398    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    2.2836    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -2.2049    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -1.9999   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -3.4438    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881   -4.2663   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672   -3.0297   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -4.4733    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -5.3950   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -1.3939   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -0.7146    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648    1.3569    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779    2.0849    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -0.2014   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    0.4572   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    2.7499   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    3.3108    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4107   -0.7808    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815    0.0190    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.6008   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348   -2.4629    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    0.9263    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -2.9036    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1396   -3.5204    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    5.2838   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    4.4598   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    3.9936    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488    2.8555    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478   -1.4760    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -1.0631   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -3.6179    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -5.4300    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -6.2885   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -5.1163   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -5.6773   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  7 50  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  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 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 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03916

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(Cl)C=C(NC2=NC(=CC=N2)C2=CC(=NC=C2)N2CCN(CCN)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)

> <INCHI_KEY>
RHOOHUMOHVIXEF-UHFFFAOYSA-N

> <FORMULA>
C22H26ClN7

> <MOLECULAR_WEIGHT>
423.942

> <EXACT_MASS>
423.193821574

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0113784428255164

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70643184138056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.853953738666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.290259173689154

> <JCHEM_PKA_STRONGEST_BASIC>
9.37296323503994

> <JCHEM_POLAR_SURFACE_AREA>
83.2

> <JCHEM_REFRACTIVITY>
122.34979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-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 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine (DB03916)

Structure for 4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine (DB03916)