QEC

N~7~-butyl-2-({4-[(cyclobutylamino)methyl]-2-methoxyphenyl}methyl)-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine

Created:	2023-08-18
Last modified:	2024-02-07

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1 entries where QEC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	16

2D diagram of QEC

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Chemical Component Summary
Name	N~7~-butyl-2-({4-[(cyclobutylamino)methyl]-2-methoxyphenyl}methyl)-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
Systematic Name (OpenEye OEToolkits)	~{N}7-butyl-2-[[4-[(cyclobutylamino)methyl]-2-methoxy-phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
Formula	C₂₂ H₃₁ N₇ O
Molecular Weight	409.528
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1cc(CNC2CCC2)ccc1Cn1cc2nc(N)nc(NCCCC)c2n1
SMILES	CACTVS	3.385	CCCCNc1nc(N)nc2cn(Cc3ccc(CNC4CCC4)cc3OC)nc12
SMILES	OpenEye OEToolkits	2.0.7	CCCCNc1c2c(cn(n2)Cc3ccc(cc3OC)CNC4CCC4)nc(n1)N
Canonical SMILES	CACTVS	3.385	CCCCNc1nc(N)nc2cn(Cc3ccc(CNC4CCC4)cc3OC)nc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCNc1c2c(cn(n2)Cc3ccc(cc3OC)CNC4CCC4)nc(n1)N
InChI	InChI	1.06	InChI=1S/C22H31N7O/c1-3-4-10-24-21-20-18(26-22(23)27-21)14-29(28-20)13-16-9-8-15(11-19(16)30-2)12-25-17-6-5-7-17/h8-9,11,14,17,25H,3-7,10,12-13H2,1-2H3,(H3,23,24,26,27)
InChIKey	InChI	1.06	CGDCRWDAYYPCJB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	146338025

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.