3D structure for N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide (DB02538)

447652
  -OEChem-10051719573D

33 35  0     0  0  0  0  0  0999 V2000
    2.6054    2.0564   -1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    0.1412    0.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -0.4708   -1.7113 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -0.1394   -0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -1.5131    1.2761 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    0.4103    0.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -0.6542   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    0.2233   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -1.0158   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -0.9947    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    0.7780    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    1.0082   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -1.8664   -2.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    1.5161    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574    1.6271    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -2.1129    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -0.4550    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492   -2.3248    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    1.5672   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    2.2194   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    0.6614    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    1.0982   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -1.9379   -3.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389   -1.4566   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -2.8797   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    2.0317    2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    2.2284    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -2.7893    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -3.1791    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    0.1408    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    2.5182    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    3.1070   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521    1.5197   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02538

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=NC(=CC=N1)C1=C(C)N=C2C=CC=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)

> <INCHI_KEY>
ZCRPPLDDHBLUES-UHFFFAOYSA-N

> <FORMULA>
C14H13N5O

> <MOLECULAR_WEIGHT>
267.2859

> <EXACT_MASS>
267.112010063

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.012522088146012017

> <JCHEM_AVERAGE_POLARIZABILITY>
28.297761655954766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)acetamide

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
0.8369824340000005

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.020895763963582

> <JCHEM_PKA_STRONGEST_BASIC>
5.106585104572933

> <JCHEM_POLAR_SURFACE_AREA>
72.18

> <JCHEM_REFRACTIVITY>
76.6429

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-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 N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide (DB02538)

Structure for N-[4-(2-Methylimidazo[1,2-a]Pyridin-3-Yl)-2-Pyrimidinyl]Acetamide (DB02538)