Marvin  10201215012D          

 29 33  0  0  0  0            999 V2000
   11.0884  -11.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0884  -10.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8676  -10.1297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8676  -11.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3610  -10.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3612  -11.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859  -10.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859  -11.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3612   -9.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940  -12.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7131  -12.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225  -13.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127  -14.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936  -13.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2842  -12.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846  -11.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3612   -9.1428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6635   -8.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659   -9.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682   -8.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682   -7.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659   -7.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6635   -7.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0220  -14.9261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0220  -16.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7365  -15.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075  -15.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7365  -16.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075  -16.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  2  0  0  0  0
 11 10  1  0  0  0  0
 16 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 23 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 13 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 29 25  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
> <ID>
CHEBI:70723

> <NAME>
reversine

> <DEFINITION>
A member of the class of purines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by a [4-(morpholin-4-yl)phenyl]nitrilo group and a cyclohexylamino group, respectively.

> <STAR>
3

> <SYNONYM>
2-(4-morpholinoanilino)-6-cyclohexylaminopurine

> <IUPAC_NAME>
N(6)-cyclohexyl-N(2)-[4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine

> <FORMULA>
C21H27N7O

> <MASS>
393.48540

> <MONOISOTOPIC_MASS>
393.22771

> <CHARGE>
0

> <SMILES>
C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2[nH]cnc12

> <INCHI>
InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)

> <INCHIKEY>
ZFLJHSQHILSNCM-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
656820-32-5

> <REAXYS_REGISTRY_NUMBER>
9591952

> <CHEMIDPLUS>
656820-32-5

> <LINCS_ACCESSION>
LSM-5842

> <WIKIPEDIA_ACCESSION>
Reversine

> <PUBMED_CITATION>
14719906; 16033270; 17258475; 17490611; 17566101; 17973295; 17982654; 18483302; 19947906; 20103988; 20624901; 22051168; 22283874; 22477067; 22592527; 22615034; 22821411; 22926505

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