3D structure for 4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol (DB04407)

447960
  -OEChem-10051720343D

37 39  0     0  0  0  0  0  0999 V2000
    2.7487    0.2449   -1.4573 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945    3.3824    0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -1.6280   -0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    1.1286    0.7862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -1.0687   -0.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    2.1588   -1.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238   -3.3684   -0.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -0.4565   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    0.1402    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -1.4999   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    1.2690   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -2.0410   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041   -0.3575   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -2.8302   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -0.1811    2.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -3.7290   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2426   -0.1456   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    0.6876    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    1.1113   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    1.9446    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    2.1564    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    3.0822   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -3.1627   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    0.4647    3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -0.0416    2.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -1.2190    2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -2.3914   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488   -0.9515   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    0.5572    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -4.7963   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    2.2048   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8091    1.2634   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    2.7526    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    3.7569    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067    3.6850   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    2.5328    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449    3.3490   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 21  1  0  0  0  0
  2 37  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 31  1  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04407

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(O)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)

> <INCHI_KEY>
OTMLAWRVLMYMDF-UHFFFAOYSA-N

> <FORMULA>
C15H15N5OS

> <MOLECULAR_WEIGHT>
313.378

> <EXACT_MASS>
313.099730817

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00045162930922560985

> <JCHEM_AVERAGE_POLARIZABILITY>
32.88247311666531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.8418547876666667

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.666984821615891

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.231540794388996

> <JCHEM_PKA_STRONGEST_BASIC>
2.987601047233465

> <JCHEM_POLAR_SURFACE_AREA>
82.96000000000001

> <JCHEM_REFRACTIVITY>
87.1507

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-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 4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol (DB04407)

Structure for 4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol (DB04407)