7XU

9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine

Created:	2017-02-06
Last modified:	2018-02-07

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2 entries where 7XU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	0
Bond Count	75
Aromatic Bond Count	22

2D diagram of 7XU

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Chemical Component Summary
Name	9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine
Systematic Name (OpenEye OEToolkits)	9-cyclohexyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-purine-2,8-diamine
Formula	C₂₈ H₃₄ N₈
Molecular Weight	482.623
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCCC6)c4n3)cc2
SMILES	OpenEye OEToolkits	2.0.6	CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)Nc5ccccc5)C6CCCCC6
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCCC6)c4n3)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.6	CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)Nc5ccccc5)C6CCCCC6
InChI	InChI	1.03	InChI=1S/C28H34N8/c1-34-16-18-35(19-17-34)23-14-12-22(13-15-23)30-27-29-20-25-26(33-27)36(24-10-6-3-7-11-24)28(32-25)31-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,20,24H,3,6-7,10-11,16-19H2,1H3,(H,31,32)(H,29,30,33)
InChIKey	InChI	1.03	AHHAKQCKRCKTEH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	54761307
ChEMBL	CHEMBL2178353

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