
 CHEMBL1771103

 54 57  0  0  0  0  0  0  0  0999 V2000
    7.9988   10.2460    3.1183 C   0  0  0  0  0
    7.1119    9.4800    2.1843 C   0  0  0  0  0
    7.3022    8.1469    2.1190 N   0  0  0  0  0
    6.5155    7.4560    1.2831 C   0  0  0  0  0
    5.5402    7.9741    0.5281 N   0  0  0  0  0
    5.3717    9.3059    0.6366 C   0  0  0  0  0
    6.1315   10.1154    1.4540 C   0  0  0  0  0
    4.3201    9.8673   -0.1669 C   0  0  0  0  0
    3.4803   10.3585   -0.7991 N   0  0  0  0  0
    6.7569    6.1000    1.2436 O   0  0  0  0  0
    6.3667    5.5274   -0.0047 C   0  0  0  0  0
    6.8276    4.0712   -0.0693 C   0  0  0  0  0
    8.3213    3.9137    0.0160 C   0  0  0  0  0
    9.0372    3.0514   -0.9928 C   0  0  0  0  0
    9.2468    4.5460   -1.0032 C   0  0  0  0  0
   10.5882    5.1087   -0.5757 C   0  0  0  0  0
   11.4280    5.5528   -1.7806 C   0  0  0  0  0
   10.9397    6.8627   -2.4074 C   0  0  0  0  0
   10.7781    7.8977   -1.3856 N   0  0  0  0  0
    9.9437    7.5485   -0.2358 C   0  0  0  0  0
   10.4532    6.2675    0.4168 C   0  0  0  0  0
   10.5017    9.1710   -1.9018 C   0  0  0  0  0
   10.7731    9.4273   -3.1937 N   0  0  0  0  0
   10.5478   10.6734   -3.6542 C   0  0  0  0  0
   10.0620   11.6998   -2.8811 C   0  0  0  0  0
    9.8034   11.3492   -1.5792 C   0  0  0  0  0
   10.0052   10.1146   -1.0797 N   0  0  0  0  0
    9.8384   13.0685   -3.4184 C   0  0  0  0  0
    7.9038   11.3265    2.9695 H   0  0  0  0  0
    9.0453    9.9743    2.9488 H   0  0  0  0  0
    7.7339   10.0150    4.1545 H   0  0  0  0  0
    5.9675   11.1839    1.5164 H   0  0  0  0  0
    6.8021    6.0902   -0.8401 H   0  0  0  0  0
    5.2731    5.5423   -0.0927 H   0  0  0  0  0
    6.4492    3.6264   -0.9971 H   0  0  0  0  0
    6.3823    3.5118    0.7621 H   0  0  0  0  0
    8.6570    3.8698    1.0474 H   0  0  0  0  0
    8.4729    2.6165   -1.8105 H   0  0  0  0  0
    9.8320    2.4091   -0.6287 H   0  0  0  0  0
    8.7873    5.1057   -1.8096 H   0  0  0  0  0
   11.1424    4.3090   -0.0659 H   0  0  0  0  0
   11.4477    4.7671   -2.5453 H   0  0  0  0  0
   12.4644    5.6953   -1.4464 H   0  0  0  0  0
   11.6890    7.1560   -3.1539 H   0  0  0  0  0
    9.9929    6.6980   -2.9370 H   0  0  0  0  0
    9.9707    8.3282    0.5352 H   0  0  0  0  0
    8.9020    7.4247   -0.5534 H   0  0  0  0  0
   11.4417    6.4674    0.8520 H   0  0  0  0  0
    9.7962    5.9963    1.2505 H   0  0  0  0  0
   10.7881   10.8188   -4.7036 H   0  0  0  0  0
    9.4187   12.0684   -0.8625 H   0  0  0  0  0
    9.4939   13.7538   -2.6367 H   0  0  0  0  0
    9.0794   13.0484   -4.2067 H   0  0  0  0  0
   10.7699   13.4728   -3.8278 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 32  1  0  0  0
  8  9  3  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
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 13 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1771103

>  <PubChem CID>
54586781

>  <Formula>
C21H26N6O

>  <Molecular Weight>
378.480000

>  <IUPAC Name>
6-methyl-2-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]pyrimidine-4-carbonitrile

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC(=NC(=C1)C#N)OCCC2CC2C3CCN(CC3)C4=NC=C(C=N4)C

>  <Isomeric SMILES>
CC1=NC(=NC(=C1)C#N)OCC[C@@H]2C[C@@H]2C3CCN(CC3)C4=NC=C(C=N4)C

>  <InChI Std. ID>
InChI=1S/C21H26N6O/c1-14-12-23-20(24-13-14)27-6-3-16(4-7-27)19-10-17(19)5-8-28-21-25-15(2)9-18(11-22)26-21/h9,12-13,16-17,19H,3-8,10H2,1-2H3/t17-,19-/m1/s1

>  <InChI Key>
LNSCXGSOFFKSIA-IEBWSBKVSA-N

