
 CHEMBL3236553

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.0663   -1.9769    1.0416 C   0  0  0  0  0
   -0.2891   -1.6961    0.4172 C   0  0  0  0  0
    0.0319   -0.6602   -0.6499 C   0  0  0  0  0
    1.1328    0.2166   -0.0284 C   0  0  0  0  0
    1.7039   -0.5973    1.1483 C   0  0  0  0  0
    2.1879    0.6174   -1.0321 C   0  0  0  0  0
    2.4143    1.9502   -1.3082 C   0  0  0  0  0
    3.4128    2.2533   -2.2173 C   0  0  0  0  0
    4.1376    1.2859   -2.8028 N   0  0  0  0  0
    3.8293    0.0216   -2.5053 C   0  0  0  0  0
    2.8963   -0.3588   -1.6306 N   0  0  0  0  0
    4.5642   -0.9753   -3.1163 N   0  0  0  0  0
    3.6717    3.6121   -2.5003 N   0  0  0  0  0
    2.5915    4.2092   -3.3158 C   0  0  0  0  0
    2.8723    5.7114   -3.5572 C   0  0  0  0  0
    4.1980    5.9842   -4.1527 N   0  0  0  0  0
    5.2340    5.3538   -3.3040 C   0  0  0  0  0
    5.0084    3.8393   -3.0874 C   0  0  0  0  0
    0.9830   -2.4709    2.0139 H   0  0  0  0  0
    1.6629   -2.6174    0.3815 H   0  0  0  0  0
   -0.9729   -1.2736    1.1628 H   0  0  0  0  0
   -0.7499   -2.5950   -0.0019 H   0  0  0  0  0
    0.3741   -1.1678   -1.5600 H   0  0  0  0  0
   -0.8504   -0.0711   -0.9215 H   0  0  0  0  0
    0.6666    1.1213    0.3845 H   0  0  0  0  0
    2.7971   -0.6563    1.1660 H   0  0  0  0  0
    1.3910   -0.1304    2.0911 H   0  0  0  0  0
    1.8589    2.7360   -0.8137 H   0  0  0  0  0
    4.5466   -1.8003   -2.5331 H   0  0  0  0  0
    5.4696   -0.6107   -3.3752 H   0  0  0  0  0
    1.6214    4.1215   -2.8129 H   0  0  0  0  0
    2.5183    3.6932   -4.2827 H   0  0  0  0  0
    2.1018    6.1187   -4.2211 H   0  0  0  0  0
    2.7917    6.2570   -2.6087 H   0  0  0  0  0
    4.2303    5.5344   -5.0683 H   0  0  0  0  0
    6.2113    5.5110   -3.7728 H   0  0  0  0  0
    5.2607    5.8678   -2.3350 H   0  0  0  0  0
    5.1090    3.3239   -4.0522 H   0  0  0  0  0
    5.7873    3.4652   -2.4114 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 25  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3236553

>  <PubChem CID>
24798144

>  <Formula>
C13H21N5

>  <Molecular Weight>
247.346000

>  <IUPAC Name>
4-cyclopentyl-6-piperazin-1-ylpyrimidin-2-amine

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(C1)C2=CC(=NC(=N2)N)N3CCNCC3

>  <Isomeric SMILES>
C1CCC(C1)C2=CC(=NC(=N2)N)N3CCNCC3

>  <InChI Std. ID>
InChI=1S/C13H21N5/c14-13-16-11(10-3-1-2-4-10)9-12(17-13)18-7-5-15-6-8-18/h9-10,15H,1-8H2,(H2,14,16,17)

>  <InChI Key>
UYXWQSZIUMRFIW-UHFFFAOYSA-N

