
 CHEMBL3236571

 41 42  0  0  0  0  0  0  0  0999 V2000
    3.6744   -1.1350    2.7529 C   0  0  0  0  0
    3.9193   -0.5884    1.3554 C   0  0  0  0  0
    4.3042    0.8899    1.3934 C   0  0  0  0  0
    4.5499    1.4384   -0.0137 C   0  0  0  0  0
    4.9457    2.8911    0.0290 C   0  0  0  0  0
    3.9842    3.8835    0.0557 C   0  0  0  0  0
    4.4140    5.1955    0.1421 C   0  0  0  0  0
    5.7296    5.4724    0.1591 N   0  0  0  0  0
    6.5921    4.4543    0.1551 C   0  0  0  0  0
    6.2601    3.1664    0.0829 N   0  0  0  0  0
    7.9390    4.7608    0.1799 N   0  0  0  0  0
    3.5077    6.2454    0.1815 N   0  0  0  0  0
    4.0078    7.6059    0.4022 C   0  0  0  0  0
    3.0668    8.1949    1.4517 C   0  0  0  0  0
    1.7372    7.5034    1.1540 C   0  0  0  0  0
    2.2046    6.0658    0.8308 C   0  0  0  0  0
    0.7630    7.5543    2.2504 N   0  0  0  0  0
    0.2850    8.9062    2.5073 C   0  0  0  0  0
    3.4005   -2.1936    2.7037 H   0  0  0  0  0
    2.8600   -0.5961    3.2480 H   0  0  0  0  0
    4.5725   -1.0449    3.3725 H   0  0  0  0  0
    3.0132   -0.7219    0.7531 H   0  0  0  0  0
    4.7164   -1.1689    0.8768 H   0  0  0  0  0
    5.2065    1.0191    2.0050 H   0  0  0  0  0
    3.5072    1.4633    1.8839 H   0  0  0  0  0
    3.6549    1.3174   -0.6362 H   0  0  0  0  0
    5.3484    0.8664   -0.5025 H   0  0  0  0  0
    2.9340    3.6307    0.0065 H   0  0  0  0  0
    8.4522    4.0042   -0.2497 H   0  0  0  0  0
    8.0685    5.6848   -0.2072 H   0  0  0  0  0
    3.9316    8.1657   -0.5369 H   0  0  0  0  0
    5.0406    7.6744    0.7585 H   0  0  0  0  0
    3.4252    7.9338    2.4557 H   0  0  0  0  0
    3.0112    9.2853    1.3820 H   0  0  0  0  0
    1.2946    7.9320    0.2441 H   0  0  0  0  0
    2.3115    5.4838    1.7556 H   0  0  0  0  0
    1.4882    5.5622    0.1727 H   0  0  0  0  0
    1.1864    7.1847    3.1027 H   0  0  0  0  0
   -0.1720    9.3431    1.6143 H   0  0  0  0  0
    1.0865    9.5622    2.8597 H   0  0  0  0  0
   -0.4821    8.8744    3.2870 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3236571

>  <PubChem CID>
24992077

>  <Formula>
C13H23N5

>  <Molecular Weight>
249.362000

>  <IUPAC Name>
4-butyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=CC(=NC(=N1)N)N2CCC(C2)NC

>  <Isomeric SMILES>
CCCCC1=CC(=NC(=N1)N)N2CC[C@H](C2)NC

>  <InChI Std. ID>
InChI=1S/C13H23N5/c1-3-4-5-10-8-12(17-13(14)16-10)18-7-6-11(9-18)15-2/h8,11,15H,3-7,9H2,1-2H3,(H2,14,16,17)/t11-/m1/s1

>  <InChI Key>
AAINEFSCHYZRDZ-LLVKDONJSA-N

