
 CHEMBL402218

 58 62  0  0  0  0  0  0  0  0999 V2000
    0.7195    0.2731    0.4013 C   0  0  0  0  0
    2.2034   -0.0927    0.3644 C   0  0  0  0  0
    2.5942   -0.5958   -1.0545 C   0  0  0  0  0
    4.0476   -0.8332   -1.2460 N   0  0  0  0  0
    4.5886   -1.9008   -0.3631 C   0  0  0  0  0
    4.0980   -3.3379   -0.6740 C   0  0  0  0  0
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    3.8442   -2.6527   -3.0422 C   0  0  0  0  0
    4.3230   -1.2321   -2.6512 C   0  0  0  0  0
    5.4483   -4.4412   -2.3853 C   0  0  0  0  0
    5.5965   -5.7122   -1.7981 C   0  0  0  0  0
    6.6948   -6.5300   -2.0802 C   0  0  0  0  0
    7.6689   -6.0806   -2.9572 C   0  0  0  0  0
    7.5588   -4.8350   -3.5558 C   0  0  0  0  0
    6.4518   -4.0267   -3.2748 C   0  0  0  0  0
    8.7228   -6.8585   -3.2347 F   0  0  0  0  0
    3.0069    1.0952    0.6988 N   0  0  0  0  0
    3.3373    1.2612    2.0622 C   0  0  0  0  0
    2.9952    0.2959    2.9305 N   0  0  0  0  0
    3.3596    0.4272    4.2161 C   0  0  0  0  0
    4.0305    1.4901    4.6899 N   0  0  0  0  0
    4.3492    2.4639    3.8334 C   0  0  0  0  0
    5.0345    3.5734    4.3155 C   0  0  0  0  0
    5.3925    4.6394    3.4860 C   0  0  0  0  0
    5.0595    4.6049    2.1389 C   0  0  0  0  0
    4.3801    3.4990    1.6316 C   0  0  0  0  0
    4.0242    2.4142    2.4740 C   0  0  0  0  0
    3.0087   -0.6996    5.1556 C   0  0  0  0  0
    3.7742   -2.0033    5.0549 C   0  0  0  0  0
    3.9496   -1.1267    6.2602 C   0  0  0  0  0
    0.4153    0.5798    1.4078 H   0  0  0  0  0
    0.1016   -0.5825    0.1094 H   0  0  0  0  0
    0.4961    1.1027   -0.2786 H   0  0  0  0  0
    2.3700   -0.9262    1.0560 H   0  0  0  0  0
    2.2879    0.1740   -1.7761 H   0  0  0  0  0
    2.0040   -1.4909   -1.2812 H   0  0  0  0  0
    4.3985   -1.6679    0.6897 H   0  0  0  0  0
    5.6828   -1.8827   -0.4602 H   0  0  0  0  0
    4.5973   -4.0357    0.0086 H   0  0  0  0  0
    3.0259   -3.4179   -0.4600 H   0  0  0  0  0
    4.1324   -2.8828   -4.0747 H   0  0  0  0  0
    2.7479   -2.6783   -3.0400 H   0  0  0  0  0
    5.4069   -1.1639   -2.8054 H   0  0  0  0  0
    3.8849   -0.4991   -3.3395 H   0  0  0  0  0
    4.8229   -6.0931   -1.1348 H   0  0  0  0  0
    6.7848   -7.5129   -1.6303 H   0  0  0  0  0
    8.3305   -4.4968   -4.2395 H   0  0  0  0  0
    6.4055   -3.0560   -3.7571 H   0  0  0  0  0
    3.8826    1.0716    0.1697 H   0  0  0  0  0
    5.2937    3.6112    5.3716 H   0  0  0  0  0
    5.9236    5.4934    3.8993 H   0  0  0  0  0
    5.3208    5.4343    1.4871 H   0  0  0  0  0
    4.1059    3.4838    0.5791 H   0  0  0  0  0
    1.9479   -0.7829    5.3738 H   0  0  0  0  0
    4.5958   -2.0645    4.3506 H   0  0  0  0  0
    3.2149   -2.9244    5.1668 H   0  0  0  0  0
    3.5103   -1.4493    7.1953 H   0  0  0  0  0
    4.8868   -0.5928    6.3710 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 17  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
 13 16  1  0  0  0
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 14 47  1  0  0  0
 15 48  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
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 25 26  1  0  0  0
 25 52  1  0  0  0
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 28 30  1  0  0  0
 28 29  1  0  0  0
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 29 30  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL402218

>  <PubChem CID>
44454370

>  <Formula>
C24H28FN5

>  <Molecular Weight>
405.521000

>  <IUPAC Name>
2-cyclopropyl-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CN1CCN(CC1)C2=CC=C(C=C2)F)NC3=NC(=NC4=CC=CC=C43)C5CC5

>  <Isomeric SMILES>
CC(CN1CCN(CC1)C2=CC=C(C=C2)F)NC3=NC(=NC4=CC=CC=C43)C5CC5

>  <InChI Std. ID>
InChI=1S/C24H28FN5/c1-17(16-29-12-14-30(15-13-29)20-10-8-19(25)9-11-20)26-24-21-4-2-3-5-22(21)27-23(28-24)18-6-7-18/h2-5,8-11,17-18H,6-7,12-16H2,1H3,(H,26,27,28)

>  <InChI Key>
HRIXKFGKXWVPNS-UHFFFAOYSA-N

