
 CHEMBL3670942

 74 77  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3670942

>  <PubChem CID>
86766087

>  <Formula>
C28H40N6

>  <Molecular Weight>
460.670000

>  <IUPAC Name>
1-[(2S)-4-[(E)-3-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]prop-2-enyl]-1-methylpiperazin-2-yl]-N,N-dimethylmethanamine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)C=CCN4CCN(C(C4)CN(C)C)C)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)/C=C/CN4CCN([C@H](C4)CN(C)C)C)C)C

>  <InChI Std. ID>
InChI=1S/C28H40N6/c1-7-27-26(28-29-21(2)17-22(3)34(28)30-27)18-24-12-10-23(11-13-24)9-8-14-33-16-15-32(6)25(20-33)19-31(4)5/h8-13,17,25H,7,14-16,18-20H2,1-6H3/b9-8+/t25-/m0/s1

>  <InChI Key>
KIPXOKRNRHBISV-DRUWVYPFSA-N

