9DR

6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine

Created:	2011-06-08
Last modified:	2011-06-08

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2 entries where 9DR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	18

2D diagram of 9DR

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Chemical Component Summary
Name	6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	6-ethyl-5-[3-(3-methoxy-5-pyridin-4-yl-phenyl)prop-1-ynyl]pyrimidine-2,4-diamine
Formula	C₂₁ H₂₁ N₅ O
Molecular Weight	359.424
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(c(C#CCc2cc(c1ccncc1)cc(OC)c2)c(nc3N)N)CC
SMILES	CACTVS	3.370	CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccncc3
SMILES	OpenEye OEToolkits	1.7.2	CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccncc3
Canonical SMILES	CACTVS	3.370	CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccncc3
Canonical SMILES	OpenEye OEToolkits	1.7.2	CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccncc3
InChI	InChI	1.03	InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
InChIKey	InChI	1.03	COHGVYNMDPBQFR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3219804
PubChem	57149550
ChEMBL	CHEMBL3219804

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.