9QO

5-(3-{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 9QO 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 9QO

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Chemical Component Summary
Name	5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	5-[3-[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	c1(nc(c(c(N)n1)c2cccc(c2)OCCCOc3c(CC)nc(nc3N)N)CC)N
SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1OCCCOc2cccc(c2)c3c(N)nc(N)nc3CC
SMILES	OpenEye OEToolkits	2.0.6	CCc1c(c(nc(n1)N)N)c2cccc(c2)OCCCOc3c(nc(nc3N)N)CC
Canonical SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1OCCCOc2cccc(c2)c3c(N)nc(N)nc3CC
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCc1c(c(nc(n1)N)N)c2cccc(c2)OCCCOc3c(nc(nc3N)N)CC
InChI	InChI	1.03	InChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-7-5-8-13(11-12)30-9-6-10-31-17-15(4-2)27-21(25)29-19(17)23/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)
InChIKey	InChI	1.03	IMDBCJZTZFNOKU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	50992060

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