
 851371-22-7

 36 39  0  0  0  0  0  0  0  0999 V2000
   -0.6193    0.2751   -1.1172 C   0  0  0  0  0
    0.7686    0.1740   -1.2122 C   0  0  0  0  0
    1.4601   -0.8046   -0.4923 C   0  0  0  0  0
    0.6750   -1.6515    0.2944 C   0  0  0  0  0
   -0.6748   -1.5743    0.4199 N   0  0  0  0  0
   -1.2905   -0.6128   -0.2945 C   0  0  0  0  0
    2.8371   -0.9519   -0.6728 N   0  0  0  0  0
    3.6602   -2.0580   -0.4962 C   0  0  0  0  0
    4.9720   -1.8642   -0.6237 N   0  0  0  0  0
    5.7639   -2.9547   -0.4868 C   0  0  0  0  0
    5.3277   -4.2528   -0.2526 C   0  0  0  0  0
    3.9487   -4.3336   -0.1379 C   0  0  0  0  0
    3.1281   -3.2606   -0.2694 N   0  0  0  0  0
    3.1546   -5.5341    0.1262 C   0  0  0  0  0
    1.8466   -5.8704   -0.1698 C   0  0  0  0  0
    1.6207   -7.1589    0.3676 C   0  0  0  0  0
    2.7957   -7.5222    0.9824 C   0  0  0  0  0
    3.7269   -6.5401    0.8512 O   0  0  0  0  0
    6.3069   -5.3456   -0.1695 C   0  0  0  0  0
    7.4557   -5.0268    0.4735 N   0  0  0  0  0
    8.3862   -5.9890    0.5736 C   0  0  0  0  0
    8.2874   -7.2315    0.0879 N   0  0  0  0  0
    7.1467   -7.5060   -0.5641 C   0  0  0  0  0
    6.1309   -6.5927   -0.7426 C   0  0  0  0  0
   -1.1654    1.0213   -1.6839 H   0  0  0  0  0
    1.3028    0.8495   -1.8746 H   0  0  0  0  0
    1.1213   -2.4379    0.8942 H   0  0  0  0  0
   -2.3705   -0.5772   -0.1901 H   0  0  0  0  0
    3.3714   -0.1469   -0.9645 H   0  0  0  0  0
    6.8267   -2.7390   -0.5926 H   0  0  0  0  0
    1.1444   -5.2446   -0.7070 H   0  0  0  0  0
    0.7098   -7.7397    0.3262 H   0  0  0  0  0
    3.1111   -8.3952    1.5338 H   0  0  0  0  0
    9.3039   -5.7337    1.0931 H   0  0  0  0  0
    7.0651   -8.5171   -0.9540 H   0  0  0  0  0
    5.2415   -6.8657   -1.2946 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 34  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 35  1  0  0  0
 24 36  1  0  0  0
M  END

>  <Chemical Name>
851371-22-7

>  <PubChem CID>
11716665

>  <Formula>
C17H12N6O

>  <Molecular Weight>
316.324000

>  <IUPAC Name>
4-(furan-2-yl)-N-pyridin-3-yl-5-pyrimidin-4-ylpyrimidin-2-amine

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CN=C1)NC2=NC=C(C(=N2)C3=CC=CO3)C4=NC=NC=C4

>  <Isomeric SMILES>
C1=CC(=CN=C1)NC2=NC=C(C(=N2)C3=CC=CO3)C4=NC=NC=C4

>  <InChI Std. ID>
InChI=1S/C17H12N6O/c1-3-12(9-18-6-1)22-17-20-10-13(14-5-7-19-11-21-14)16(23-17)15-4-2-8-24-15/h1-11H,(H,20,22,23)

>  <InChI Key>
YRPIMMMBNUUYLG-UHFFFAOYSA-N

