3D structure for 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE (DB07460)

9934347
  -OEChem-10051721033D

58 61  0     0  0  0  0  0  0999 V2000
   -5.1845   -2.7190    0.0551 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5666    3.0583   -0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -3.4341    0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100    1.3470   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    1.1127   -0.3856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -2.8880   -0.4609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -0.3415    0.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -1.6135   -0.1553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -4.0077   -0.4048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762    3.2876   -0.7428 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    0.7518   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    2.3179    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    1.9748   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    3.4571   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    0.1159   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -1.1902    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    0.3874   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -2.1841    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -1.8921   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -0.6064   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -2.8340   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006   -3.7014    1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    0.8467    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -1.5984   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    2.0940    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749   -2.7304   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775    0.7825    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -3.9190   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    3.2624    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    1.9508    2.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945    2.2027   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    3.1907    2.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852    3.5195   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652    0.3906    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990   -0.0382   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    2.6370    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    2.0928    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8401    1.7403   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    2.2896   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    3.7804   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    4.3203    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519   -1.4441    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.3773   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -0.3450   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -3.8381   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -3.5630    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -4.7417    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359   -3.0524    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -0.2665   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -0.1705    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    4.2498    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214   -4.8690   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    1.8953    3.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    4.1006    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893    3.9116    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584    3.1272   -2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1028    3.0134   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631    4.5948   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 31  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 45  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 49  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  2  0  0  0  0
  9 21  2  0  0  0  0
  9 28  1  0  0  0  0
 10 31  1  0  0  0  0
 10 33  1  0  0  0  0
 10 55  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  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
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 44  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 26 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 50  1  0  0  0  0
 28 52  1  0  0  0  0
 29 32  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07460

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)C1=C(NC2=NC(NC3=CC=C(C=C3OC)N3CCOCC3)=NC=C2Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)

> <INCHI_KEY>
UYJNQQDJUOUFQJ-UHFFFAOYSA-N

> <FORMULA>
C23H25ClN6O3

> <MOLECULAR_WEIGHT>
468.936

> <EXACT_MASS>
468.167666403

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003873322176560046

> <JCHEM_AVERAGE_POLARIZABILITY>
49.447475706108925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.913063736333333

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.64767612362165

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.886882347687024

> <JCHEM_PKA_STRONGEST_BASIC>
2.6100381959428196

> <JCHEM_POLAR_SURFACE_AREA>
100.64000000000001

> <JCHEM_REFRACTIVITY>
128.7004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-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 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE (DB07460)

Structure for 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE (DB07460)