
 CHEMBL211265

 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.0810   -4.0699    0.1319 C   0  0  0  0  0
   -0.0290   -4.9135   -0.5246 C   0  0  0  0  0
    0.3539   -3.5897    0.0970 C   0  0  0  0  0
    1.1652   -3.5680    1.3526 C   0  0  0  0  0
    0.6967   -4.0355    2.3778 O   0  0  0  0  0
    2.4282   -3.0360    1.1783 N   0  0  0  0  0
    3.4184   -2.8906    2.1737 C   0  0  0  0  0
    3.1676   -3.0628    3.5343 C   0  0  0  0  0
    4.2049   -2.9763    4.4669 C   0  0  0  0  0
    5.5203   -2.7216    4.0624 C   0  0  0  0  0
    5.7630   -2.4992    2.6991 C   0  0  0  0  0
    4.7188   -2.5712    1.7656 C   0  0  0  0  0
    6.6105   -2.7609    5.0465 C   0  0  0  0  0
    7.1911   -1.6289    5.6095 C   0  0  0  0  0
    8.1709   -1.7008    6.5471 N   0  0  0  0  0
    8.5651   -2.9131    6.9305 C   0  0  0  0  0
    8.0820   -4.0577    6.4560 N   0  0  0  0  0
    7.1265   -3.9698    5.5193 C   0  0  0  0  0
    6.6231   -5.2025    5.0893 N   0  0  0  0  0
    9.4971   -2.9870    7.9477 N   0  0  0  0  0
    6.7319   -0.2323    5.2671 C   0  0  0  0  0
    5.5671    0.0897    6.0260 O   0  0  0  0  0
    5.2047    1.4569    5.8594 C   0  0  0  0  0
    4.0253    1.7756    6.7402 C   0  0  0  0  0
    4.1049    2.7923    7.7028 C   0  0  0  0  0
    3.0009    3.1035    8.4989 C   0  0  0  0  0
    1.8066    2.4034    8.3401 C   0  0  0  0  0
    1.7161    1.3890    7.3888 C   0  0  0  0  0
    2.8193    1.0760    6.5927 C   0  0  0  0  0
   -1.8023   -3.5620   -0.4968 H   0  0  0  0  0
   -1.4891   -4.4149    1.0773 H   0  0  0  0  0
   -0.0475   -4.9897   -1.6052 H   0  0  0  0  0
    0.2664   -5.8271   -0.0187 H   0  0  0  0  0
    0.5534   -2.7706   -0.5873 H   0  0  0  0  0
    2.7021   -2.8163    0.2304 H   0  0  0  0  0
    2.1726   -3.2778    3.9119 H   0  0  0  0  0
    3.9800   -3.1455    5.5194 H   0  0  0  0  0
    6.7735   -2.2980    2.3478 H   0  0  0  0  0
    4.9493   -2.4153    0.7146 H   0  0  0  0  0
    6.5691   -5.2673    4.0797 H   0  0  0  0  0
    7.1908   -5.9351    5.5047 H   0  0  0  0  0
    9.3675   -3.8626    8.4366 H   0  0  0  0  0
    9.4249   -2.1473    8.5068 H   0  0  0  0  0
    6.5271   -0.1295    4.1962 H   0  0  0  0  0
    7.5374    0.4708    5.5148 H   0  0  0  0  0
    4.9375    1.6483    4.8132 H   0  0  0  0  0
    6.0560    2.0968    6.1210 H   0  0  0  0  0
    5.0299    3.3467    7.8440 H   0  0  0  0  0
    3.0741    3.8905    9.2449 H   0  0  0  0  0
    0.9479    2.6446    8.9609 H   0  0  0  0  0
    0.7876    0.8370    7.2685 H   0  0  0  0  0
    2.7415    0.2757    5.8593 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL211265

>  <PubChem CID>
11349789

>  <Formula>
C22H23N5O2

>  <Molecular Weight>
389.459000

>  <IUPAC Name>
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC1C(=O)NC2=CC=C(C=C2)C3=C(N=C(N=C3N)N)COCC4=CC=CC=C4

>  <Isomeric SMILES>
C1CC1C(=O)NC2=CC=C(C=C2)C3=C(N=C(N=C3N)N)COCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H23N5O2/c23-20-19(15-8-10-17(11-9-15)25-21(28)16-6-7-16)18(26-22(24)27-20)13-29-12-14-4-2-1-3-5-14/h1-5,8-11,16H,6-7,12-13H2,(H,25,28)(H4,23,24,26,27)

>  <InChI Key>
ATKRWWYTIGCNEA-UHFFFAOYSA-N

