
 CHEMBL1651821

160169  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1651821

>  <PubChem CID>
53324741

>  <Formula>
C65H72N14O7S2

>  <Molecular Weight>
1225.502000

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

>  <XlogP>
8.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
17

>  <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)CCOCCOCCN7C=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)CCOCCOCCN7C=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/C65H72N14O7S2/c1-41(80)79-53-26-23-48(69-59(82)44-19-17-43(18-20-44)42-13-10-9-11-14-42)34-52(53)65(7,40-64(79,5)6)46-21-24-51(25-22-46)86-39-50-38-78(76-74-50)28-30-85-32-31-84-29-27-77-37-49(73-75-77)35-68-54(81)36-67-47-16-12-15-45(33-47)57-55-56(66)58(60(83)72-63(2,3)4)88-61(55)71-62(70-57)87-8/h9-26,33-34,37-38,67H,27-32,35-36,39-40,66H2,1-8H3,(H,68,81)(H,69,82)(H,72,83)/t65-/m0/s1

>  <InChI Key>
LPTFUKMDWXCPBR-FZWUFXCXSA-N

