
 CHEMBL1651828

 85 88  0  0  0  0  0  0  0  0999 V2000
   15.8709    8.6580    1.2184 C   0  0  0  0  0
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M  RAD  1  46   2
M  CHG  2  45   1  46  -1
M  END

>  <Chemical Name>
CHEMBL1651828

>  <PubChem CID>
44255904

>  <Formula>
C29H38N12O4S2

>  <Molecular Weight>
682.823000

>  <IUPAC Name>
5-amino-4-[3-[[2-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)(C)NC(=O)C1=C(C2=C(N=C(N=C2S1)SC)C3=CC(=CC=C3)NCC(=O)NCC4=CN(N=N4)CCOCCOCCN=[N+]=[N-])N

>  <Isomeric SMILES>
CC(C)(C)NC(=O)C1=C(C2=C(N=C(N=C2S1)SC)C3=CC(=CC=C3)NCC(=O)NCC4=CN(N=N4)CCOCCOCCN=[N+]=[N-])N

>  <InChI Std. ID>
InChI=1S/C29H38N12O4S2/c1-29(2,3)37-26(43)25-23(30)22-24(35-28(46-4)36-27(22)47-25)18-6-5-7-19(14-18)32-16-21(42)33-15-20-17-41(40-38-20)9-11-45-13-12-44-10-8-34-39-31/h5-7,14,17,32H,8-13,15-16,30H2,1-4H3,(H,33,42)(H,37,43)

>  <InChI Key>
DDRLORATFRULNL-UHFFFAOYSA-N

