7XO

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

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

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2 entries where 7XO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	67
Aromatic Bond Count	22

2D diagram of 7XO

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Chemical Component Summary
Name	N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine
Systematic Name (OpenEye OEToolkits)	~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-9-propan-2-yl-purine-2,8-diamine
Formula	C₂₅ H₃₀ N₈
Molecular Weight	442.559
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)n1c(Nc2ccccc2)nc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc13
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)nc1Nc5ccccc5
Canonical SMILES	CACTVS	3.385	CC(C)n1c(Nc2ccccc2)nc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc13
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)nc1Nc5ccccc5
InChI	InChI	1.03	InChI=1S/C25H30N8/c1-18(2)33-23-22(29-25(33)28-19-7-5-4-6-8-19)17-26-24(30-23)27-20-9-11-21(12-10-20)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16H2,1-3H3,(H,28,29)(H,26,27,30)
InChIKey	InChI	1.03	BJQHKZQCLPRNHN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2178351
PubChem	54759842
ChEMBL	CHEMBL2178351

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.