3D structure for N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine (DB08023)

24801862
  -OEChem-10051721133D

44 47  0     0  0  0  0  0  0999 V2000
   -2.5173   -1.0064    0.2595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -0.9335   -0.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -2.9590    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    0.3225    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -0.0203   -1.6102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    0.3862   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    0.5190   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.1943    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    1.9821   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    2.6565    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    2.7894   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -1.7226    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -1.6636    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -1.5984   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962   -0.8146   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -3.5617    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -2.9253    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.7704   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -1.0027   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    0.9662    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799    1.9558   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    2.0820    1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    2.5836    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    0.8245   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282    0.0595   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -0.0092   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    1.1413    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002    0.7927    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    2.4191   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864    2.0457   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    3.1917    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    3.1334    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3046    2.4440   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835    3.8447   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -2.5599   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -2.1186    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360   -1.1068    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -4.6051    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -3.4478    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.7954   -2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441    0.5496    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    2.3394   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.6182    2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    3.4863    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08023

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C1CCCCC1)C1=NC(=CC=N1)C1=CN=C2C=CC=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5/c1-22(14-7-3-2-4-8-14)18-19-11-10-15(21-18)16-13-20-17-9-5-6-12-23(16)17/h5-6,9-14H,2-4,7-8H2,1H3

> <INCHI_KEY>
HYNNWLVWJXWXFO-UHFFFAOYSA-N

> <FORMULA>
C18H21N5

> <MOLECULAR_WEIGHT>
307.3928

> <EXACT_MASS>
307.179695697

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.020014733279388276

> <JCHEM_AVERAGE_POLARIZABILITY>
34.85020386203724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclohexyl-4-{imidazo[1,2-a]pyridin-3-yl}-N-methylpyrimidin-2-amine

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.3752162880000003

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.271244539750206

> <JCHEM_POLAR_SURFACE_AREA>
46.32000000000001

> <JCHEM_REFRACTIVITY>
92.6312

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-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 N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine (DB08023)

Structure for N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine (DB08023)