
 CHEMBL3701916

 42 45  0  0  0  0  0  0  0  0999 V2000
   -2.1684    1.9406    4.6630 C   0  0  0  0  0
   -2.9054    0.7360    5.1651 C   0  0  0  0  0
   -1.8667    0.5815    4.0776 C   0  0  0  0  0
   -0.5582   -0.0939    4.3721 C   0  0  0  0  0
    0.6752    0.4434    4.0544 C   0  0  0  0  0
    1.8665   -0.1557    4.2802 N   0  0  0  0  0
    1.8383   -1.3801    4.8311 C   0  0  0  0  0
    0.7005   -1.9911    5.1878 N   0  0  0  0  0
   -0.4574   -1.3401    4.9529 C   0  0  0  0  0
    3.0783   -1.9837    5.0236 N   0  0  0  0  0
    3.4506   -3.3325    5.1176 C   0  0  0  0  0
    4.7881   -3.6467    5.3964 C   0  0  0  0  0
    5.2198   -4.9759    5.5142 C   0  0  0  0  0
    4.3198   -6.0361    5.3653 C   0  0  0  0  0
    2.9736   -5.7213    5.1338 C   0  0  0  0  0
    2.5482   -4.3932    5.0235 C   0  0  0  0  0
    4.7188   -7.5021    5.4313 C   0  0  0  0  0
    6.2308   -7.8528    5.5098 C   0  0  0  0  0
    6.8383   -7.6295    6.8370 N   0  0  0  0  0
    6.0163   -8.3040    7.8544 C   0  0  0  0  0
    4.5390   -7.8971    7.7704 C   0  0  0  0  0
    3.9901   -8.1814    6.4763 O   0  0  0  0  0
   -2.7125    2.6479    4.0469 H   0  0  0  0  0
   -1.4486    2.4015    5.3306 H   0  0  0  0  0
   -3.9480    0.6241    4.8880 H   0  0  0  0  0
   -2.6804    0.3938    6.1694 H   0  0  0  0  0
   -2.2593    0.3995    3.0778 H   0  0  0  0  0
    0.7449    1.4181    3.5779 H   0  0  0  0  0
   -1.3461   -1.8861    5.2578 H   0  0  0  0  0
    3.7998   -1.3505    4.7110 H   0  0  0  0  0
    5.5179   -2.8514    5.5303 H   0  0  0  0  0
    6.2687   -5.1575    5.7350 H   0  0  0  0  0
    2.2378   -6.5181    5.0395 H   0  0  0  0  0
    1.4931   -4.2157    4.8403 H   0  0  0  0  0
    4.3613   -7.9437    4.4910 H   0  0  0  0  0
    6.7954   -7.2960    4.7539 H   0  0  0  0  0
    6.3463   -8.9182    5.2700 H   0  0  0  0  0
    7.7780   -8.0241    6.8475 H   0  0  0  0  0
    6.1030   -9.3888    7.7167 H   0  0  0  0  0
    6.4077   -8.0634    8.8480 H   0  0  0  0  0
    3.9604   -8.4725    8.5006 H   0  0  0  0  0
    4.4016   -6.8366    8.0104 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 34  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701916

>  <PubChem CID>
68325388

>  <Formula>
C17H20N4O

>  <Molecular Weight>
296.374000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1C2=CN=C(N=C2)NC3=CC=C(C=C3)C4CNCCO4

>  <Isomeric SMILES>
C1CC1C2=CN=C(N=C2)NC3=CC=C(C=C3)[C@H]4CNCCO4

>  <InChI Std. ID>
InChI=1S/C17H20N4O/c1-2-12(1)14-9-19-17(20-10-14)21-15-5-3-13(4-6-15)16-11-18-7-8-22-16/h3-6,9-10,12,16,18H,1-2,7-8,11H2,(H,19,20,21)/t16-/m1/s1

>  <InChI Key>
LTCPIUJIWPHWDB-MRXNPFEDSA-N

