
 CHEMBL1915024

 41 44  0  0  0  0  0  0  0  0999 V2000
   -0.0514    0.9500   -1.8835 C   0  0  0  0  0
   -1.2459    0.8081   -0.9339 C   0  0  0  0  0
   -1.2289   -0.5427   -0.1967 C   0  0  0  0  0
    0.1547   -0.7744    0.4691 C   0  0  0  0  0
    1.2411   -0.6292   -0.5161 N   0  0  0  0  0
    1.2658    0.6942   -1.1490 C   0  0  0  0  0
    1.4866   -1.7610   -1.3059 C   0  0  0  0  0
    0.9042   -2.9515   -0.9697 N   0  0  0  0  0
    1.1077   -4.0595   -1.7006 C   0  0  0  0  0
    1.8933   -4.1686   -2.7709 N   0  0  0  0  0
    2.5006   -3.0161   -3.1167 C   0  0  0  0  0
    2.3248   -1.8298   -2.4238 C   0  0  0  0  0
    3.0762   -0.8477   -3.0019 O   0  0  0  0  0
    3.7200   -1.4042   -4.0641 C   0  0  0  0  0
    4.5828   -0.7241   -4.9182 C   0  0  0  0  0
    5.1478   -1.4698   -5.9536 C   0  0  0  0  0
    4.8524   -2.8279   -6.1080 C   0  0  0  0  0
    3.9744   -3.5085   -5.2309 C   0  0  0  0  0
    3.4004   -2.7513   -4.1842 C   0  0  0  0  0
    3.6766   -4.9741   -5.4216 C   0  0  0  0  0
    4.0306   -5.7321   -4.3483 F   0  0  0  0  0
    2.3607   -5.2226   -5.6595 F   0  0  0  0  0
    4.3445   -5.5165   -6.4822 F   0  0  0  0  0
    0.4738   -5.2088   -1.2713 N   0  0  0  0  0
   -2.3374   -0.5725    0.7685 N   0  0  0  0  0
   -0.1630    0.2455   -2.7166 H   0  0  0  0  0
   -0.0442    1.9578   -2.3135 H   0  0  0  0  0
   -2.1769    0.9174   -1.5036 H   0  0  0  0  0
   -1.2186    1.6323   -0.2086 H   0  0  0  0  0
   -1.4106   -1.3350   -0.9328 H   0  0  0  0  0
    0.3073   -0.0213    1.2548 H   0  0  0  0  0
    0.1877   -1.7396    0.9902 H   0  0  0  0  0
    1.3862    1.4501   -0.3616 H   0  0  0  0  0
    2.1196    0.8451   -1.8116 H   0  0  0  0  0
    4.8009    0.3285   -4.7816 H   0  0  0  0  0
    5.8295   -0.9856   -6.6508 H   0  0  0  0  0
    5.3179   -3.3714   -6.9318 H   0  0  0  0  0
    0.2855   -5.1438   -0.2806 H   0  0  0  0  0
    0.9817   -6.0212   -1.5929 H   0  0  0  0  0
   -2.1766    0.1134    1.5047 H   0  0  0  0  0
   -2.3539   -1.4840    1.2263 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 33  1  0  0  0
  6 34  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 24  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 24 38  1  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1915024

>  <PubChem CID>
24826519

>  <Formula>
C16H16F3N5O

>  <Molecular Weight>
351.333000

>  <IUPAC Name>
4-[(3S)-3-aminopiperidin-1-yl]-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(CN(C1)C2=NC(=NC3=C2OC4=CC=CC(=C43)C(F)(F)F)N)N

>  <Isomeric SMILES>
C1C[C@@H](CN(C1)C2=NC(=NC3=C2OC4=CC=CC(=C43)C(F)(F)F)N)N

>  <InChI Std. ID>
InChI=1S/C16H16F3N5O/c17-16(18,19)9-4-1-5-10-11(9)12-13(25-10)14(23-15(21)22-12)24-6-2-3-8(20)7-24/h1,4-5,8H,2-3,6-7,20H2,(H2,21,22,23)/t8-/m0/s1

>  <InChI Key>
BNAXSGLGACVHDB-QMMMGPOBSA-N

