(1,1'-(1,4-PHENYLENEBIS(METHYLENE))BIS(PIPERIDINE-3,1-DIYL))BIS((4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHANONE)DIHYDROCHLORIDE

/static/temp/default.svg Search structure
Molecule Category Salt-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key IGGRYFHDRNIPFD-UHFFFAOYSA-N
Smiles Cl.Cl.O=C(C1CCCN(Cc2ccc(CN3CCCC(C3)C(=O)N4CCN(CC4)c5ncccn5)cc2)C1)N6CCN(CC6)c7ncccn7
InChI
InChI=1S/C36H48N10O2.2ClH/c47-33(43-17-21-45(22-18-43)35-37-11-3-12-38-35)31-5-1-15-41(27-31)25-29-7-9-30(10-8-29)26-42-16-2-6-32(28-42)34(48)44-19-23-46(24-20-44)36-39-13-4-14-40-36;;/h3-4,7-14,31-32H,1-2,5-6,15-28H2;2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H50Cl2N10O2
Molecular Weight 725.75
AlogP 2.76
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 8.0
Polar Surface Area 105.14
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2263098
PubChem 76319504
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