3D structure for Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine (DB03084)

447872
  -OEChem-10051720083D

63 67  0     0  0  0  0  0  0999 V2000
    3.6677    3.2539   -2.3405 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    5.0918    0.2662 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3373    0.8868   -0.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -0.7903    0.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -2.9845   -0.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    1.3312   -0.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -1.6243    0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -2.4602    1.9323 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -2.9457   -1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608   -0.0241   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -3.1774   -2.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547   -1.8120   -2.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    0.2105    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    0.8329   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.0146    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    0.6139   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866    0.2029    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -0.2602    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -2.1499    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    1.0497    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7664    0.7283   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -2.3236    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -1.0098    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -3.0650   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    2.0180    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962   -1.0682    2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -4.4859   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.8168    2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    2.1723   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    2.8123    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    3.1158   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    3.7555    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    3.9074    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -3.3720   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -1.0669   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -3.7441   -3.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.3212   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -1.0402   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -1.4597   -3.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626   -0.4685    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    1.2288    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    1.8970   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    0.5883   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5091    0.2522    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104   -1.0404    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674    1.2903   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -0.4120   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -3.5105    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.1488    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -2.5159    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0872    1.4139   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3555    0.9797    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199   -0.2937   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -2.6891   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747   -3.0775   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -0.5665    3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -4.5157    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -5.1263   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -4.9066    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204   -1.9232    3.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    1.5530   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    2.7067    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    4.3637    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 48  1  0  0  0  0
  6 17  2  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  2  0  0  0  0
  8 22  2  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 25  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 31  1  0  0  0  0
 29 61  1  0  0  0  0
 30 32  2  0  0  0  0
 30 62  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03084

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN1C(=NC(=C1C1=CC=NC(NC2CC2)=N1)C1=CC=C(Cl)C(Cl)=C1)C1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)

> <INCHI_KEY>
XCTKFTOEAKJMII-UHFFFAOYSA-N

> <FORMULA>
C25H30Cl2N6

> <MOLECULAR_WEIGHT>
485.452

> <EXACT_MASS>
484.190900404

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9950245000639275

> <JCHEM_AVERAGE_POLARIZABILITY>
53.37061835974507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.455332941666668

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.067590392420284

> <JCHEM_PKA_STRONGEST_BASIC>
8.871179561012122

> <JCHEM_POLAR_SURFACE_AREA>
58.870000000000005

> <JCHEM_REFRACTIVITY>
136.37989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e-03 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 Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine (DB03084)

Structure for Cyclopropyl-{4-[5-(3,4-Dichlorophenyl)-2-[(1-Methyl)-Piperidin]-4-Yl-3-Propyl-3h-Imidazol-4-Yl]-Pyrimidin-2-Yl}Amine (DB03084)