
 CHEMBL3641700

 42 45  0  0  0  0  0  0  0  0999 V2000
   -3.3896   -0.9176   -1.2602 C   0  0  0  0  0
   -2.8057   -2.1804   -0.6122 C   0  0  0  0  0
   -1.3760   -2.1209   -0.5312 O   0  0  0  0  0
   -0.9186   -0.9582    0.1936 C   0  0  0  0  0
   -1.5329    0.3302   -0.4225 C   0  0  0  0  0
   -3.0088    0.3082   -0.5344 N   0  0  0  0  0
   -1.0579   -1.1733    1.6951 C   0  0  0  0  0
   -0.5373   -2.3516    2.2548 C   0  0  0  0  0
   -0.5687   -2.5769    3.6374 C   0  0  0  0  0
   -1.1104   -1.6324    4.5088 C   0  0  0  0  0
   -1.6713   -0.4778    3.9463 C   0  0  0  0  0
   -1.6311   -0.2410    2.5651 C   0  0  0  0  0
   -1.1187   -1.7746    5.9037 N   0  0  0  0  0
   -0.2401   -2.4483    6.7528 C   0  0  0  0  0
   -0.2234   -2.0011    8.0188 N   0  0  0  0  0
    0.6786   -2.5578    8.8616 C   0  0  0  0  0
    1.5628   -3.5544    8.5089 C   0  0  0  0  0
    1.4381   -3.9586    7.1984 C   0  0  0  0  0
    0.5634   -3.4286    6.3154 N   0  0  0  0  0
    2.5418   -4.1203    9.4173 C   0  0  0  0  0
    3.4925   -5.1188    9.3188 C   0  0  0  0  0
    4.1526   -5.1789   10.5710 C   0  0  0  0  0
    3.5680   -4.2156   11.3565 C   0  0  0  0  0
    2.5923   -3.5709   10.6681 O   0  0  0  0  0
   -3.0386   -0.8353   -2.2960 H   0  0  0  0  0
   -4.4820   -0.9878   -1.2917 H   0  0  0  0  0
   -3.0616   -3.0546   -1.2194 H   0  0  0  0  0
   -3.2260   -2.3433    0.3867 H   0  0  0  0  0
    0.1622   -0.9000    0.0065 H   0  0  0  0  0
   -1.2241    1.2195    0.1370 H   0  0  0  0  0
   -1.1313    0.4541   -1.4371 H   0  0  0  0  0
   -3.4005    0.2441    0.4056 H   0  0  0  0  0
   -0.0900   -3.1071    1.6105 H   0  0  0  0  0
   -0.1554   -3.5085    4.0113 H   0  0  0  0  0
   -2.1191    0.2780    4.5872 H   0  0  0  0  0
   -2.0429    0.6970    2.2050 H   0  0  0  0  0
   -1.5050   -1.0012    6.4257 H   0  0  0  0  0
    0.6650   -2.1442    9.8674 H   0  0  0  0  0
    2.0637   -4.7421    6.7805 H   0  0  0  0  0
    3.6935   -5.7324    8.4515 H   0  0  0  0  0
    4.9558   -5.8408   10.8632 H   0  0  0  0  0
    3.7240   -3.8800   12.3724 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3641700

>  <PubChem CID>
68325755

>  <Formula>
C18H18N4O2

>  <Molecular Weight>
322.368000

>  <IUPAC Name>
5-(furan-2-yl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrimidin-2-amine

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NC3=NC=C(C=N3)C4=CC=CO4

>  <Isomeric SMILES>
C1CO[C@H](CN1)C2=CC=C(C=C2)NC3=NC=C(C=N3)C4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C18H18N4O2/c1-2-16(23-8-1)14-10-20-18(21-11-14)22-15-5-3-13(4-6-15)17-12-19-7-9-24-17/h1-6,8,10-11,17,19H,7,9,12H2,(H,20,21,22)/t17-/m1/s1

>  <InChI Key>
BSZWDPCABUCBQS-QGZVFWFLSA-N

