
 L-765314

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.3395    0.5952    3.2151 C   0  0  0  0  0
    3.6471    0.3345    1.7303 C   0  0  0  0  0
    4.8336   -0.6438    1.6644 C   0  0  0  0  0
    2.4109   -0.3042    1.0773 C   0  0  0  0  0
    3.9596    1.6200    1.0835 N   0  0  0  0  0
    4.4169    1.7609   -0.2126 C   0  0  0  0  0
    4.5573    0.8047   -0.9720 O   0  0  0  0  0
    4.5302    3.2168   -0.7064 C   0  0  0  0  0
    5.3490    3.3405   -2.0166 C   0  0  0  0  0
    5.1276    4.6859   -2.6131 N   0  0  0  0  0
    5.3639    5.8242   -1.7020 C   0  0  0  0  0
    4.6512    5.6271   -0.3366 C   0  0  0  0  0
    4.9438    4.2980    0.2268 N   0  0  0  0  0
    6.1973    4.1987    0.8471 C   0  0  0  0  0
    6.9115    5.1565    1.1137 O   0  0  0  0  0
    6.5255    2.9138    1.1051 O   0  0  0  0  0
    7.8875    2.6295    1.4488 C   0  0  0  0  0
    8.5249    2.0074    0.2337 C   0  0  0  0  0
    9.6255    2.6036   -0.3913 C   0  0  0  0  0
   10.1509    2.0561   -1.5642 C   0  0  0  0  0
    9.5789    0.9141   -2.1248 C   0  0  0  0  0
    8.4906    0.3069   -1.5057 C   0  0  0  0  0
    7.9749    0.8450   -0.3285 C   0  0  0  0  0
    4.0388    4.7536   -3.4757 C   0  0  0  0  0
    3.2887    5.8636   -3.5324 N   0  0  0  0  0
    2.2619    5.9034   -4.3992 C   0  0  0  0  0
    1.4457    7.0268   -4.4607 C   0  0  0  0  0
    0.3376    7.1153   -5.3228 C   0  0  0  0  0
    0.0604    6.0625   -6.2011 C   0  0  0  0  0
    0.8634    4.9224   -6.1449 C   0  0  0  0  0
    1.9608    4.8449   -5.2523 C   0  0  0  0  0
    2.8031    3.7459   -5.1329 C   0  0  0  0  0
    3.8040    3.6891   -4.2529 N   0  0  0  0  0
    2.6581    2.6045   -5.9324 N   0  0  0  0  0
   -1.0072    6.1586   -7.0509 O   0  0  0  0  0
   -0.8446    5.5498   -8.3288 C   0  0  0  0  0
   -0.3349    8.3066   -5.2228 O   0  0  0  0  0
   -1.7273    8.2841   -5.5168 C   0  0  0  0  0
    2.4793    1.2635    3.3322 H   0  0  0  0  0
    4.1926    1.0683    3.7157 H   0  0  0  0  0
    3.1151   -0.3376    3.7456 H   0  0  0  0  0
    5.7388   -0.1927    2.0857 H   0  0  0  0  0
    5.0617   -0.9517    0.6394 H   0  0  0  0  0
    4.6228   -1.5601    2.2279 H   0  0  0  0  0
    1.5405    0.3570    1.1545 H   0  0  0  0  0
    2.1550   -1.2551    1.5586 H   0  0  0  0  0
    2.5700   -0.5079    0.0132 H   0  0  0  0  0
    3.8332    2.4761    1.6155 H   0  0  0  0  0
    3.4816    3.4549   -0.9429 H   0  0  0  0  0
    5.1258    2.5241   -2.7115 H   0  0  0  0  0
    6.4194    3.2465   -1.7976 H   0  0  0  0  0
    6.4467    5.8811   -1.5328 H   0  0  0  0  0
    5.0849    6.7871   -2.1463 H   0  0  0  0  0
    4.9638    6.4137    0.3624 H   0  0  0  0  0
    3.5659    5.7069   -0.4570 H   0  0  0  0  0
    7.8841    1.9050    2.2722 H   0  0  0  0  0
    8.4367    3.5115    1.7978 H   0  0  0  0  0
   10.0693    3.5086    0.0175 H   0  0  0  0  0
   10.9985    2.5299   -2.0513 H   0  0  0  0  0
    9.9751    0.5018   -3.0485 H   0  0  0  0  0
    8.0288   -0.5744   -1.9434 H   0  0  0  0  0
    7.1120    0.3697    0.1303 H   0  0  0  0  0
    1.6648    7.8650   -3.8022 H   0  0  0  0  0
    0.6383    4.0584   -6.7628 H   0  0  0  0  0
    3.4076    1.9709   -5.6566 H   0  0  0  0  0
    2.7382    2.8432   -6.9146 H   0  0  0  0  0
   -1.6638    5.8946   -8.9673 H   0  0  0  0  0
   -0.9193    4.4602   -8.2616 H   0  0  0  0  0
    0.0979    5.8521   -8.7982 H   0  0  0  0  0
   -2.1745    9.1743   -5.0632 H   0  0  0  0  0
   -2.2260    7.4101   -5.0838 H   0  0  0  0  0
   -1.8977    8.3539   -6.5952 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 20 21  2  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 23  2  0  0  0
 22 61  1  0  0  0
 23 62  1  0  0  0
 24 33  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 37  1  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 30 31  2  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 35 36  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 37 38  1  0  0  0
 38 70  1  0  0  0
 38 71  1  0  0  0
 38 72  1  0  0  0
M  END

>  <Chemical Name>
L-765314

>  <PubChem CID>
6603904

>  <Formula>
C27H34N6O5

>  <Molecular Weight>
522.606000

>  <IUPAC Name>
benzyl (2S)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-(tert-butylcarbamoyl)piperazine-1-carboxylate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)NC(=O)C1CN(CCN1C(=O)OCC2=CC=CC=C2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC

>  <Isomeric SMILES>
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C(=O)OCC2=CC=CC=C2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC

>  <InChI Std. ID>
InChI=1S/C27H34N6O5/c1-27(2,3)31-24(34)20-15-32(11-12-33(20)26(35)38-16-17-9-7-6-8-10-17)25-29-19-14-22(37-5)21(36-4)13-18(19)23(28)30-25/h6-10,13-14,20H,11-12,15-16H2,1-5H3,(H,31,34)(H2,28,29,30)/t20-/m0/s1

>  <InChI Key>
CGWOIDCAGBKOQL-FQEVSTJZSA-N

