
 AF-353

 38 39  0  0  0  0  0  0  0  0999 V2000
    1.9475   -0.1399    1.3710 C   0  0  0  0  0
    2.3351    0.3199   -0.0370 C   0  0  0  0  0
    1.1202    0.3008   -0.9712 C   0  0  0  0  0
    3.0001    1.6915   -0.0184 C   0  0  0  0  0
    2.2783    2.8190    0.4293 C   0  0  0  0  0
    2.8425    4.1000    0.4287 C   0  0  0  0  0
    4.1545    4.2557   -0.0346 C   0  0  0  0  0
    4.8835    3.1559   -0.4976 C   0  0  0  0  0
    4.3273    1.8716   -0.4522 C   0  0  0  0  0
    5.0040    0.7589   -0.9036 O   0  0  0  0  0
    6.3507    0.6364   -0.6916 C   0  0  0  0  0
    7.0332    1.0595    0.4246 C   0  0  0  0  0
    8.3656    0.9065    0.5902 N   0  0  0  0  0
    9.0170    0.2962   -0.4016 C   0  0  0  0  0
    8.4436   -0.2225   -1.4905 N   0  0  0  0  0
    7.1162   -0.0530   -1.6171 C   0  0  0  0  0
    6.5465   -0.5827   -2.7810 N   0  0  0  0  0
   10.3818    0.1440   -0.2665 N   0  0  0  0  0
    5.0968    6.1319   -0.0854 I   0  0  0  0  0
    2.1929    5.2122    0.8943 O   0  0  0  0  0
    0.7711    5.1951    0.8384 C   0  0  0  0  0
    2.8218   -0.1525    2.0313 H   0  0  0  0  0
    1.5332   -1.1541    1.3433 H   0  0  0  0  0
    1.1944    0.5122    1.8254 H   0  0  0  0  0
    3.0374   -0.4266   -0.4270 H   0  0  0  0  0
    0.3190    0.9592   -0.6195 H   0  0  0  0  0
    0.7078   -0.7114   -1.0450 H   0  0  0  0  0
    1.3985    0.6232   -1.9812 H   0  0  0  0  0
    1.2659    2.6710    0.7917 H   0  0  0  0  0
    5.8823    3.3047   -0.8992 H   0  0  0  0  0
    6.5325    1.5521    1.2538 H   0  0  0  0  0
    5.7209   -1.1334   -2.5727 H   0  0  0  0  0
    7.2642   -1.1108   -3.2686 H   0  0  0  0  0
   10.6972   -0.6517   -0.8012 H   0  0  0  0  0
   10.6389    0.1867    0.7092 H   0  0  0  0  0
    0.4170    6.2034    1.0771 H   0  0  0  0  0
    0.3535    4.5159    1.5870 H   0  0  0  0  0
    0.4164    4.9442   -0.1661 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 20 21  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
M  END

>  <Chemical Name>
AF-353

>  <PubChem CID>
15953802

>  <Formula>
C14H17IN4O2

>  <Molecular Weight>
400.220000

>  <IUPAC Name>
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)I)OC

>  <Isomeric SMILES>
CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)I)OC

>  <InChI Std. ID>
InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)

>  <InChI Key>
AATPYXMXFBBKFO-UHFFFAOYSA-N

