
 CHEMBL568148

 68 72  0  0  0  0  0  0  0  0999 V2000
    7.9601    7.3367   -1.3163 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL568148

>  <PubChem CID>
11670815

>  <Formula>
C28H31N5O3S

>  <Molecular Weight>
517.648000

>  <IUPAC Name>
[4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=CC2=C(N=C(N=C2S1)NCC(CO)O)N3CCN(CC3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
CCC1=CC2=C(N=C(N=C2S1)NC[C@H](CO)O)N3CCN(CC3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H31N5O3S/c1-2-23-16-24-25(30-28(31-26(24)37-23)29-17-22(35)18-34)32-12-14-33(15-13-32)27(36)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16,22,34-35H,2,12-15,17-18H2,1H3,(H,29,30,31)/t22-/m1/s1

>  <InChI Key>
BQMFRENFUXBROP-JOCHJYFZSA-N

