1R0

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

Created:	2013-05-02
Last modified:	2013-10-09

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1 entries where 1R0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	23

2D diagram of 1R0

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Chemical Component Summary
Name	6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxy-phenyl)prop-1-ynyl]pyrimidine-2,4-diamine
Formula	C₂₅ H₂₃ N₅ O
Molecular Weight	409.483
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4c(c(C#CCc3cc(c2c1ccncc1ccc2)cc(OC)c3)c(nc4N)N)CC
SMILES	CACTVS	3.370	CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3cccc4cnccc34
SMILES	OpenEye OEToolkits	1.7.6	CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3cccc4c3ccnc4
Canonical SMILES	CACTVS	3.370	CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3cccc4cnccc34
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3cccc4c3ccnc4
InChI	InChI	1.03	InChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30)
InChIKey	InChI	1.03	IZQBFFXMDOOSIE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2335420
PubChem	71560296
ChEMBL	CHEMBL2335420

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.