XFN
6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine)
Created: | 2010-05-27 |
Last modified: | 2011-06-04 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 54 |
Chiral Atom Count | 0 |
Bond Count | 56 |
Aromatic Bond Count | 18 |
Chemical Component Summary | |
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Name | 6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine) |
Systematic Name (OpenEye OEToolkits) | 6-[2-[3-azanyl-5-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine |
Formula | C22 H27 N5 |
Molecular Weight | 361.483 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n1c(N)cc(cc1CCc2cc(cc(N)c2)CCc3nc(N)cc(c3)C)C |
SMILES | CACTVS | 3.370 | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 |
SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(nc(c1)N)CCc2cc(cc(c2)N)CCc3cc(cc(n3)N)C |
Canonical SMILES | CACTVS | 3.370 | Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 |
Canonical SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(nc(c1)N)CCc2cc(cc(c2)N)CCc3cc(cc(n3)N)C |
InChI | InChI | 1.03 | InChI=1S/C22H27N5/c1-14-7-19(26-21(24)9-14)5-3-16-11-17(13-18(23)12-16)4-6-20-8-15(2)10-22(25)27-20/h7-13H,3-6,23H2,1-2H3,(H2,24,26)(H2,25,27) |
InChIKey | InChI | 1.03 | WZQDEYWNUPXXDO-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 49852670 |
ChEMBL | CHEMBL1615292 |