3D structure for 1-(2-{[(6-amino-2-methylpyridin-3-yl)methyl]amino}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol (DB07515)

131704304
  -OEChem-11111917073D

61 63  0     1  0  0  0  0  0999 V2000
   -1.1739   -4.0439    0.7594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    2.2458   -0.2482 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    1.0189   -1.8798 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -1.1990   -2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4574    1.0414    0.7452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -0.7531   -0.3291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0940    3.2940   -0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -1.8134   -0.4825 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8878   -0.0867   -0.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -2.0440    0.5228 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    1.8075    1.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1983    0.1286    0.1935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1146    0.7459    1.2778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1408    1.0403   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5465    1.3647   -1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4482    1.9188   -0.4304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7774   -0.1288    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982   -0.1835    2.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -0.9921    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -1.6091   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.9168   -1.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0027   -2.8593    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.0630   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -2.9620    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894   -0.0846    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    1.0995   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    1.1176    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4117    0.4426   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720    0.4776    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7669    1.8192    1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614    1.1769    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6348   -0.8332   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684    1.6778    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    0.5644   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122    1.9714   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4882    2.0698   -2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9987    0.4479   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4729    1.9516   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -0.7900    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257    0.8191    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9048    0.1606    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0295    0.2298    3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3641   -0.3061    3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6487   -1.1755    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -1.6335   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7713    3.6525    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1628    3.8885   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331   -1.6369    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.0430    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -0.9368   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -2.5473   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    0.1265   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -3.7883    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    0.6605   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -0.0168    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.0217   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -2.1611   -2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   -0.1034   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5050   -0.0397   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8619    2.3782    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350    1.2176    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 57  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 41  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 45  1  0  0  0  0
  7 16  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 54  1  0  0  0  0
 10 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 27  1  0  0  0  0
 11 30  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07515

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1N[C@@H](N)CCC1CNCCN1C(O)C(NCC(F)(F)C2=CC=CC=N2)=NC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13?,14?,17-,19?/m1/s1

> <INCHI_KEY>
MQHPMJMCBRFLML-GGZDVPIDSA-N

> <FORMULA>
C20H30ClF2N7O

> <MOLECULAR_WEIGHT>
457.948

> <EXACT_MASS>
457.216842734

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8935972667541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-({[(6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-1,2-dihydropyrazin-2-ol

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.9491090146666664

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.142744730212492

> <JCHEM_PKA_STRONGEST_BASIC>
9.177247112389257

> <JCHEM_POLAR_SURFACE_AREA>
110.83

> <JCHEM_REFRACTIVITY>
124.77090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <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-(2-{[(6-amino-2-methylpyridin-3-yl)methyl]amino}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol (DB07515)

Structure for 1-(2-{[(6-amino-2-methylpyridin-3-yl)methyl]amino}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol (DB07515)