
 CHEMBL3671285

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.5380    0.0808    2.7282 C   0  0  0  0  0
    2.7878    0.1827    1.2467 C   0  0  0  0  0
    2.1419    1.1112    0.3971 C   0  0  0  0  0
    2.4653    1.0755   -0.9795 C   0  0  0  0  0
    3.3884    0.1638   -1.5003 C   0  0  0  0  0
    3.9843   -0.7711   -0.6657 C   0  0  0  0  0
    3.6957   -0.7495    0.6995 C   0  0  0  0  0
    4.9084   -1.6158   -1.2354 O   0  0  0  0  0
    4.9313   -2.9363   -0.8047 C   0  0  0  0  0
    3.7807   -3.5343   -0.3876 N   0  0  0  0  0
    3.8219   -4.8168    0.0296 C   0  0  0  0  0
    4.9597   -5.6076    0.0636 C   0  0  0  0  0
    6.1207   -4.9919   -0.3978 C   0  0  0  0  0
    6.1314   -3.6687   -0.8457 C   0  0  0  0  0
    7.4687   -3.3835   -1.2485 C   0  0  0  0  0
    8.2258   -4.5131   -1.0345 C   0  0  0  0  0
    7.4035   -5.4767   -0.5144 N   0  0  0  0  0
    1.1810    2.1379    0.8677 C   0  0  0  0  0
    1.4324    3.5098    0.7468 C   0  0  0  0  0
    0.5714    4.4950    1.1059 N   0  0  0  0  0
   -0.5874    4.0895    1.6179 C   0  0  0  0  0
   -0.9485    2.8164    1.7982 N   0  0  0  0  0
   -0.0741    1.8518    1.4109 C   0  0  0  0  0
   -0.5708    0.4564    1.6614 C   0  0  0  0  0
    2.6646    4.0189    0.1986 C   0  0  0  0  0
    3.6507    4.4266   -0.2633 N   0  0  0  0  0
    3.4640   -0.1676    3.2584 H   0  0  0  0  0
    1.8128   -0.7156    2.9257 H   0  0  0  0  0
    2.1729    1.0179    3.1552 H   0  0  0  0  0
    2.0058    1.7782   -1.6745 H   0  0  0  0  0
    3.6347    0.1852   -2.5587 H   0  0  0  0  0
    4.1812   -1.4685    1.3567 H   0  0  0  0  0
    2.8653   -5.2166    0.3569 H   0  0  0  0  0
    4.9357   -6.6305    0.4154 H   0  0  0  0  0
    7.8309   -2.4463   -1.6515 H   0  0  0  0  0
    9.2752   -4.7125   -1.2054 H   0  0  0  0  0
    7.6918   -6.4110   -0.2565 H   0  0  0  0  0
   -1.2993    4.8532    1.9122 H   0  0  0  0  0
   -0.1769   -0.2648    0.9416 H   0  0  0  0  0
   -1.6634    0.4264    1.5857 H   0  0  0  0  0
   -0.3062    0.1481    2.6773 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
 24 41  1  0  0  0
 25 26  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3671285

>  <PubChem CID>
86767096

>  <Formula>
C20H15N5O

>  <Molecular Weight>
341.374000

>  <IUPAC Name>
6-methyl-5-[2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]pyrimidine-4-carbonitrile

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OC2=NC=CC3=C2C=CN3)C4=C(N=CN=C4C)C#N

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC2=NC=CC3=C2C=CN3)C4=C(N=CN=C4C)C#N

>  <InChI Std. ID>
InChI=1S/C20H15N5O/c1-12-9-14(26-20-16-5-7-22-17(16)6-8-23-20)3-4-15(12)19-13(2)24-11-25-18(19)10-21/h3-9,11,22H,1-2H3

>  <InChI Key>
AWDPOYJGTNBQTC-UHFFFAOYSA-N

