
 UNII-8U5620H545

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.5889   -2.5084    0.8759 C   0  0  0  0  0
    1.2444   -1.9378   -0.3830 C   0  0  0  0  0
    1.7208   -0.5139   -0.2240 C   0  0  0  0  0
    3.0987   -0.2410   -0.2414 C   0  0  0  0  0
    3.5632    1.0686   -0.1372 C   0  0  0  0  0
    2.6590    2.1187   -0.0204 C   0  0  0  0  0
    1.2876    1.8582   -0.0002 C   0  0  0  0  0
    0.7893    0.5449   -0.0912 C   0  0  0  0  0
   -0.6713    0.3020   -0.0438 C   0  0  0  0  0
   -1.2410   -0.7284    0.7024 C   0  0  0  0  0
   -0.3857   -1.5768    1.6057 C   0  0  0  0  0
   -2.6246   -0.8477    0.6153 C   0  0  0  0  0
   -3.3588    0.0010   -0.1277 N   0  0  0  0  0
   -2.7239    0.9778   -0.7715 C   0  0  0  0  0
   -1.4088    1.1554   -0.7836 N   0  0  0  0  0
   -3.4861    1.8405   -1.5344 N   0  0  0  0  0
   -3.2899   -1.8791    1.3155 N   0  0  0  0  0
   -3.2763   -3.1347    0.5342 C   0  0  0  0  0
   -3.9652   -4.2629    1.3395 C   0  0  0  0  0
   -5.3457   -3.9358    1.7540 N   0  0  0  0  0
   -5.3244   -2.6563    2.4979 C   0  0  0  0  0
   -4.6659   -1.4996    1.7090 C   0  0  0  0  0
    1.3689   -2.8055    1.5889 H   0  0  0  0  0
    0.0715   -3.4340    0.5960 H   0  0  0  0  0
    2.0786   -2.5903   -0.6705 H   0  0  0  0  0
    0.5450   -1.9832   -1.2285 H   0  0  0  0  0
    3.8192   -1.0492   -0.3451 H   0  0  0  0  0
    4.6311    1.2702   -0.1552 H   0  0  0  0  0
    3.0168    3.1421    0.0543 H   0  0  0  0  0
    0.5937    2.6926    0.0927 H   0  0  0  0  0
    0.1782   -0.9061    2.2692 H   0  0  0  0  0
   -0.9937   -2.1786    2.2911 H   0  0  0  0  0
   -4.3407    1.3789   -1.8106 H   0  0  0  0  0
   -2.9103    2.2285   -2.2686 H   0  0  0  0  0
   -2.2516   -3.4494    0.3113 H   0  0  0  0  0
   -3.7991   -2.9986   -0.4224 H   0  0  0  0  0
   -3.9892   -5.1751    0.7334 H   0  0  0  0  0
   -3.3714   -4.4926    2.2333 H   0  0  0  0  0
   -5.9029   -3.7958    0.9108 H   0  0  0  0  0
   -6.3555   -2.3815    2.7471 H   0  0  0  0  0
   -4.7970   -2.8051    3.4483 H   0  0  0  0  0
   -5.2875   -1.2814    0.8297 H   0  0  0  0  0
   -4.6430   -0.6071    2.3464 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
UNII-8U5620H545

>  <PubChem CID>
25071319

>  <Formula>
C17H21N5

>  <Molecular Weight>
295.390000

>  <IUPAC Name>
4-piperazin-1-yl-6,7-dihydro-5H-benzo[1,2]cyclohepta[3,4-b]pyrimidin-2-amine

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2=CC=CC=C2C3=C(C1)C(=NC(=N3)N)N4CCNCC4

>  <Isomeric SMILES>
C1CC2=CC=CC=C2C3=C(C1)C(=NC(=N3)N)N4CCNCC4

>  <InChI Std. ID>
InChI=1S/C17H21N5/c18-17-20-15-13-6-2-1-4-12(13)5-3-7-14(15)16(21-17)22-10-8-19-9-11-22/h1-2,4,6,19H,3,5,7-11H2,(H2,18,20,21)

>  <InChI Key>
KUZRWWLVBUPCRK-UHFFFAOYSA-N

