3D structure for 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine (DB08532)

46937158
  -OEChem-10051721223D

38 41  0     0  0  0  0  0  0999 V2000
   -0.6725   -1.9536   -1.1441 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    2.7128   -0.5012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    1.3449    1.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    0.3722    0.6515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    3.8029   -0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -1.1824   -1.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    2.6586    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    1.4251    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.4652    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    1.5952   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    0.1418    1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.7559    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    3.9799   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -0.7875    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    4.6327   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691   -1.9214   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.7386    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -2.0652    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -0.3974   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609   -3.0698   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639   -1.8871    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -3.0526    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339   -2.9022   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -2.4176   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330    1.6840   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.1548    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -0.3433    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.3833    2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    4.2989   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    5.6601   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429    0.1579    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -2.4200    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    0.5855    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -3.9772   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346   -1.8742    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245   -3.9469    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -3.9017   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022   -3.0308   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08532

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=CC=C1C1=CN2C=CN=C2C(NCC2=CC=CN=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14FN5/c19-15-6-2-1-5-14(15)16-12-24-9-8-21-18(24)17(23-16)22-11-13-4-3-7-20-10-13/h1-10,12H,11H2,(H,22,23)

> <INCHI_KEY>
WCNPGRRMPFCHEO-UHFFFAOYSA-N

> <FORMULA>
C18H14FN5

> <MOLECULAR_WEIGHT>
319.3357

> <EXACT_MASS>
319.123323678

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007066976446083991

> <JCHEM_AVERAGE_POLARIZABILITY>
33.196735384860034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-fluorophenyl)-N-[(pyridin-3-yl)methyl]imidazo[1,2-a]pyrazin-8-amine

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.2916909690000002

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.70582256849665

> <JCHEM_PKA_STRONGEST_BASIC>
4.855013737114041

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
91.72310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-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 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine (DB08532)

Structure for 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine (DB08532)