AQ5

(6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane

Created:	2017-08-22
Last modified:	2018-02-21

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1 entries where AQ5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	16

2D diagram of AQ5

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Chemical Component Summary
Name	(6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane
Systematic Name (OpenEye OEToolkits)	(6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane
Formula	C₂₀ H₂₄ N₆
Molecular Weight	348.445
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn5)c34)NC1
SMILES	OpenEye OEToolkits	2.0.6	c1cnc2c(c1N3CCCC4(C3)CCCCN4)c(c[nH]2)c5ccncn5
Canonical SMILES	CACTVS	3.385	C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn5)c34)NC1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cnc2c(c1N3CCC[C@]4(C3)CCCCN4)c(c[nH]2)c5ccncn5
InChI	InChI	1.03	InChI=1S/C20H24N6/c1-2-8-25-20(6-1)7-3-11-26(13-20)17-5-10-22-19-18(17)15(12-23-19)16-4-9-21-14-24-16/h4-5,9-10,12,14,25H,1-3,6-8,11,13H2,(H,22,23)/t20-/m0/s1
InChIKey	InChI	1.03	UELSMLDRSQFVHG-FQEVSTJZSA-N

Related Resource References

Resource Name	Reference
PubChem	132275018

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