3D structure for 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine (DB08144)

5328120
  -OEChem-10051721153D

29 31  0     0  0  0  0  0  0999 V2000
    1.8381    2.8976   -0.0805 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -2.8980   -0.0794 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    0.0005    1.6524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    0.0006    0.8604 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024    0.0010    2.5177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    0.0004   -1.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891   -0.0018    0.0761 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -0.0002    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   -0.0001   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    0.0000   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -0.0003   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    0.0003    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601    0.0003    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    1.2078   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -1.2082   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    0.0001   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    1.2078   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   -1.2081   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -0.0001   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054    0.0004   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -0.0005   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    0.0000   -2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    2.1381   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -2.1383   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -0.0001   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619   -0.0079    3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    0.4669    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009   -0.0029    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3513   -0.0030   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 20  2  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  2  0  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 21  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08144

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=NC(N)=C(C=C2C=N1)C1=C(Br)C=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)

> <INCHI_KEY>
HGIPWJYTPOHUGK-UHFFFAOYSA-N

> <FORMULA>
C13H9Br2N5

> <MOLECULAR_WEIGHT>
395.052

> <EXACT_MASS>
392.922470607

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0030605243708284923

> <JCHEM_AVERAGE_POLARIZABILITY>
31.15671786795744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.3325169223333333

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.822466926195984

> <JCHEM_PKA_STRONGEST_BASIC>
4.487126025364714

> <JCHEM_POLAR_SURFACE_AREA>
90.71

> <JCHEM_REFRACTIVITY>
88.25850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine (DB08144)

Structure for 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine (DB08144)