3D structure for 1-{4-[4-Amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (DB04727)

5326956
  -OEChem-12031910053D

58 62  0     0  0  0  0  0  0999 V2000
   -6.1363   -0.1389   -3.3180 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6320    0.1859    2.4489 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9016   -1.0540    2.8635 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6965    1.1101    2.8071 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165   -0.3173    0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    5.6329   -0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -0.3799    0.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562   -2.4338    0.9160 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688   -4.3329    0.5809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -0.5155   -1.5274 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -4.0865   -0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510   -0.3007   -1.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.9916   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -2.1417    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    0.0884    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -0.8705   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916   -1.6803    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    1.5142    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -3.5217    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -0.8586   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -0.7641    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -0.6344   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -0.7406   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -0.6460    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589    2.1616   -1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    2.2580    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    3.5442   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    3.6406    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    4.2838   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -3.7464    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -0.3964   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926   -0.1692   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9869    0.0063    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651   -0.1221    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4043   -0.0917   -2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0173    0.0856   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7261    0.0367   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2991    0.0590    2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    6.3274    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -0.9407   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -0.7719    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -0.7327   -3.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751   -0.5685    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    1.5996   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    1.7707    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    4.0397   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    4.1535    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -0.5143   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569   -4.4247    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -3.5091   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -5.0929   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -0.3290   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -0.1775    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0531    0.1858    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5282    0.0981   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    6.0118    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    7.3890    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835    6.2413    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 29  1  0  0  0  0
  6 39  1  0  0  0  0
  7 31  2  0  0  0  0
  8 17  2  0  0  0  0
  8 30  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  2  0  0  0  0
 10 22  1  0  0  0  0
 10 31  1  0  0  0  0
 10 48  1  0  0  0  0
 11 19  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 30 49  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 34  2  0  0  0  0
 33 36  1  0  0  0  0
 33 38  1  0  0  0  0
 34 53  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
 36 54  1  0  0  0  0
 37 55  1  0  0  0  0
 39 56  1  0  0  0  0
 39 57  1  0  0  0  0
 39 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04727

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)C1=C(C2=C(N)N=CN=C2O1)C1=CC=C(NC(=O)NC2=C(F)C=CC(=C2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)

> <INCHI_KEY>
FGZIONRFHVNRJB-UHFFFAOYSA-N

> <FORMULA>
C27H19F4N5O3

> <MOLECULAR_WEIGHT>
537.4651

> <EXACT_MASS>
537.142402319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.89237319499472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.564592832666667

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.88718334793548

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.325271846689125

> <JCHEM_PKA_STRONGEST_BASIC>
3.290583239726126

> <JCHEM_POLAR_SURFACE_AREA>
115.30000000000001

> <JCHEM_REFRACTIVITY>
139.32789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(naphthalen-2-yl)propanamide

> <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 1-{4-[4-Amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (DB04727)

Structure for 1-{4-[4-Amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (DB04727)