2RS

4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile

Created:	2014-01-14
Last modified:	2014-05-21

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1 entries where 2RS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	0
Bond Count	69
Aromatic Bond Count	18

2D diagram of 2RS

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Chemical Component Summary
Name	4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
Systematic Name (OpenEye OEToolkits)	4-[[4-(3-morpholin-4-ylpropoxy)-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzenecarbonitrile
Formula	C₂₆ H₃₁ N₇ O₂
Molecular Weight	473.57
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)Nc2nc(nc(n2)Nc3c(cc(cc3C)C)C)OCCCN4CCOCC4
SMILES	CACTVS	3.385	Cc1cc(C)c(Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2)c(C)c1
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c(c(c1)C)Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C
Canonical SMILES	CACTVS	3.385	Cc1cc(C)c(Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2)c(C)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c(c(c1)C)Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C
InChI	InChI	1.03	InChI=1S/C26H31N7O2/c1-18-15-19(2)23(20(3)16-18)29-25-30-24(28-22-7-5-21(17-27)6-8-22)31-26(32-25)35-12-4-9-33-10-13-34-14-11-33/h5-8,15-16H,4,9-14H2,1-3H3,(H2,28,29,30,31,32)
InChIKey	InChI	1.03	WHJBZYIBIYGODX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	72163596
ChEMBL	CHEMBL2418592

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