
 CHEMBL1651831

174183  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1651831

>  <PubChem CID>
53324744

>  <Formula>
C69H80N14O9S2

>  <Molecular Weight>
1313.608000

>  <IUPAC Name>
4-[3-[[2-[[1-[2-[2-[2-[2-[2-[4-[[4-[(4S)-1-acetyl-2,2,4-trimethyl-6-[(4-phenylbenzoyl)amino]-3H-quinolin-4-yl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]phenyl]-5-amino-N-tert-butyl-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

>  <XlogP>
8.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(=O)N1C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(CC1(C)C)(C)C5=CC=C(C=C5)OCC6=CN(N=N6)CCOCCOCCOCCOCCN7C=C(N=N7)CNC(=O)CNC8=CC=CC(=C8)C9=C1C(=C(SC1=NC(=N9)SC)C(=O)NC(C)(C)C)N

>  <Isomeric SMILES>
CC(=O)N1C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)[C@](CC1(C)C)(C)C5=CC=C(C=C5)OCC6=CN(N=N6)CCOCCOCCOCCOCCN7C=C(N=N7)CNC(=O)CNC8=CC=CC(=C8)C9=C1C(=C(SC1=NC(=N9)SC)C(=O)NC(C)(C)C)N

>  <InChI Std. ID>
InChI=1S/C69H80N14O9S2/c1-45(84)83-57-26-23-52(73-63(86)48-19-17-47(18-20-48)46-13-10-9-11-14-46)38-56(57)69(7,44-68(83,5)6)50-21-24-55(25-22-50)92-43-54-42-82(80-78-54)28-30-89-32-34-91-36-35-90-33-31-88-29-27-81-41-53(77-79-81)39-72-58(85)40-71-51-16-12-15-49(37-51)61-59-60(70)62(64(87)76-67(2,3)4)94-65(59)75-66(74-61)93-8/h9-26,37-38,41-42,71H,27-36,39-40,43-44,70H2,1-8H3,(H,72,85)(H,73,86)(H,76,87)/t69-/m0/s1

>  <InChI Key>
MJFLMQSEBMRCRT-FTTSIFSKSA-N

