9QR

5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine

Created:	2018-06-21
Last modified:	2019-04-10

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3 entries where 9QR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	18

2D diagram of 9QR

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Chemical Component Summary
Name	5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	5-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]-6-ethyl-pyrimidine-2,4-diamine
Formula	C₂₁ H₂₈ N₈ O₂
Molecular Weight	424.499
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c(c(nc1N)CC)OCCCOc3ccc(c2c(N)nc(nc2CC)N)cc3)N
SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1OCCCOc2ccc(cc2)c3c(N)nc(N)nc3CC
SMILES	OpenEye OEToolkits	2.0.6	CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3c(nc(nc3N)N)CC
Canonical SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1OCCCOc2ccc(cc2)c3c(N)nc(N)nc3CC
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3c(nc(nc3N)N)CC
InChI	InChI	1.03	InChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-6-8-13(9-7-12)30-10-5-11-31-17-15(4-2)27-21(25)29-19(17)23/h6-9H,3-5,10-11H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)
InChIKey	InChI	1.03	VSAKYGGFYNIPDW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	60199138

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.