3D structure for (2R)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol (DB07504)

445957
  -OEChem-10311712333D

53 55  0     1  0  0  0  0  0999 V2000
    6.6587   -0.8793    0.1079 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    2.1002    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2321    1.5324    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0662   -1.8494   -0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729    2.8222   -0.2438 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -1.5330    0.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.6500    0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    2.4674   -0.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549    0.5888    0.0750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9190   -0.8145    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    0.7796    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720   -1.7005   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -3.1810    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    2.2788    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    1.4677    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    3.2685   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825    2.6391   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    1.6484    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077    3.4490   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661    1.9384   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -0.1686    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -2.3802    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529    0.2509    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -3.7157    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -1.8934   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130    1.5930   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696   -4.5571    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -2.7349   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -4.0667   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557    0.8554   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9419   -0.8712   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0171   -0.9646    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    0.0303    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.6634    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081   -2.5364   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567   -1.6773   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159   -0.8023   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749   -3.3584   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013   -3.9577   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   -3.3119    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106    1.4268    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    0.7116    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    3.9009   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    1.0302    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573    4.2239   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    3.7401   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -1.9839    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -4.1121    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -0.8812   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.0304   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -5.5941    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -2.3556   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -4.7222   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 41  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 46  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 47  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8 20  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07504

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C1=CC=C(OC[C@H](O)CN(C)C)C=C1)C1=NC=C(Br)C(=N1)N([H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m1/s1

> <INCHI_KEY>
MEIJADBULOETOV-QGZVFWFLSA-N

> <FORMULA>
C21H24BrN5O2

> <MOLECULAR_WEIGHT>
458.352

> <EXACT_MASS>
457.111337684

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.31648643127923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-(4-{[5-bromo-6-(phenylimino)-1,6-dihydropyrimidin-2-yl]amino}phenoxy)-3-(dimethylamino)propan-2-ol

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.2346050819147614

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.080248006878858

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.125056874192103

> <JCHEM_PKA_STRONGEST_BASIC>
8.653473230323852

> <JCHEM_POLAR_SURFACE_AREA>
81.48

> <JCHEM_REFRACTIVITY>
121.28120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(4-{[5-bromo-4-(phenylimino)-3H-pyrimidin-2-yl]amino}phenoxy)-3-(dimethylamino)propan-2-ol

> <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 (2R)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol (DB07504)

Structure for (2R)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol (DB07504)