3D structure for 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE (DB07901)

2740174
  -OEChem-10051721113D

40 42  0     0  0  0  0  0  0999 V2000
   -0.9261    4.2393    0.0032 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    1.7446   -0.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802    0.2461   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447    1.0691    0.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -1.3825    0.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    1.2865   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    0.6955   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    0.2572    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    1.5343   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082   -0.2363    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -0.2116   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    2.6159    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    2.3241    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    0.0924   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179   -1.1987    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785   -1.1739   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097   -1.2606   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -1.6674    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757    3.4097    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -2.3403   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -3.6198   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -2.6416    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633   -3.7819   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.9559   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    1.9362    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    0.0880   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    0.0317    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    2.6956   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980    0.1194    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    0.1634   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870   -1.5834    2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949   -1.5395   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -2.4169    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    4.0390   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876    2.9898    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    4.0283    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   -2.2314   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -4.4893   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326   -2.7137    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -4.7698   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07901

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(Cl)C(NCCC2=CC=CC=C2)=NC(=N1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)

> <INCHI_KEY>
HIUOABSWQSUEGK-UHFFFAOYSA-N

> <FORMULA>
C18H17ClN4

> <MOLECULAR_WEIGHT>
324.807

> <EXACT_MASS>
324.114174271

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0019682348932154392

> <JCHEM_AVERAGE_POLARIZABILITY>
35.322572871623265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-6-methyl-N-(2-phenylethyl)-2-(pyridin-2-yl)pyrimidin-4-amine

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.49945261

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.938032788660372

> <JCHEM_PKA_STRONGEST_BASIC>
3.3279816873669006

> <JCHEM_POLAR_SURFACE_AREA>
50.7

> <JCHEM_REFRACTIVITY>
104.87570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE (DB07901)

Structure for 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE (DB07901)