
 CHEMBL137638

 44 46  0  0  0  0  0  0  0  0999 V2000
    3.7354   -0.1606    3.6303 C   0  0  0  0  0
    3.1517    0.4739    2.3781 C   0  0  0  0  0
    3.9604    1.6937    1.9358 C   0  0  0  0  0
    3.3743    2.3163    0.6670 C   0  0  0  0  0
    4.1484    3.5169    0.2360 C   0  0  0  0  0
    3.9699    4.8580    0.5250 C   0  0  0  0  0
    4.9954    5.5811   -0.1297 C   0  0  0  0  0
    5.7723    4.6723   -0.8244 C   0  0  0  0  0
    5.2539    3.4242   -0.5797 N   0  0  0  0  0
    6.8725    5.0924   -1.5638 C   0  0  0  0  0
    7.1437    6.4155   -1.5216 N   0  0  0  0  0
    6.3289    7.2491   -0.8373 C   0  0  0  0  0
    5.2425    6.9055   -0.1258 N   0  0  0  0  0
    6.6796    8.7053   -0.8637 C   0  0  0  0  0
    7.6746    4.1945   -2.2756 N   0  0  0  0  0
    7.0523    3.7196   -3.5200 C   0  0  0  0  0
    7.2202    4.7255   -4.6591 C   0  0  0  0  0
    8.6902    5.0762   -4.8679 C   0  0  0  0  0
    9.3198    5.5736   -3.5712 C   0  0  0  0  0
    9.0820    4.6015   -2.4139 C   0  0  0  0  0
    3.1360   -1.0257    3.9312 H   0  0  0  0  0
    3.7469    0.5506    4.4624 H   0  0  0  0  0
    4.7605   -0.5024    3.4554 H   0  0  0  0  0
    2.1138    0.7674    2.5745 H   0  0  0  0  0
    3.1316   -0.2712    1.5743 H   0  0  0  0  0
    5.0029    1.3997    1.7593 H   0  0  0  0  0
    3.9750    2.4370    2.7433 H   0  0  0  0  0
    2.3312    2.6059    0.8448 H   0  0  0  0  0
    3.3619    1.5757   -0.1421 H   0  0  0  0  0
    3.1950    5.2787    1.1507 H   0  0  0  0  0
    5.6590    2.5710   -0.9401 H   0  0  0  0  0
    7.4720    8.9051   -1.5915 H   0  0  0  0  0
    7.0257    9.0212    0.1245 H   0  0  0  0  0
    5.8023    9.2979   -1.1402 H   0  0  0  0  0
    5.9895    3.4862   -3.3842 H   0  0  0  0  0
    7.5335    2.7744   -3.8021 H   0  0  0  0  0
    6.8082    4.3062   -5.5839 H   0  0  0  0  0
    6.6535    5.6392   -4.4420 H   0  0  0  0  0
    9.2322    4.1910   -5.2223 H   0  0  0  0  0
    8.7848    5.8430   -5.6450 H   0  0  0  0  0
   10.3978    5.7113   -3.7150 H   0  0  0  0  0
    8.9132    6.5625   -3.3328 H   0  0  0  0  0
    9.6709    3.6932   -2.5965 H   0  0  0  0  0
    9.4679    5.0201   -1.4755 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL137638

>  <PubChem CID>
10757242

>  <Formula>
C16H24N4

>  <Molecular Weight>
272.396000

>  <IUPAC Name>
6-butyl-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC1=CC2=C(N1)C(=NC(=N2)C)N3CCCCC3

>  <Isomeric SMILES>
CCCCC1=CC2=C(N1)C(=NC(=N2)C)N3CCCCC3

>  <InChI Std. ID>
InChI=1S/C16H24N4/c1-3-4-8-13-11-14-15(19-13)16(18-12(2)17-14)20-9-6-5-7-10-20/h11,19H,3-10H2,1-2H3

>  <InChI Key>
BDNJXFJPBVAQPR-UHFFFAOYSA-N

