1QZ

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

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

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1 entries where 1QZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	1
Bond Count	60
Aromatic Bond Count	23

2D diagram of 1QZ

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Chemical Component Summary
Name	6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	6-ethyl-5-[(3S)-3-(3-isoquinolin-5-yl-5-methoxy-phenyl)but-1-ynyl]pyrimidine-2,4-diamine
Formula	C₂₆ H₂₅ N₅ O
Molecular Weight	423.51
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4c(c(C#CC(c3cc(c2c1ccncc1ccc2)cc(OC)c3)C)c(nc4N)N)CC
SMILES	CACTVS	3.370	CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3cccc4cnccc34
SMILES	OpenEye OEToolkits	1.7.6	CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3cccc4c3ccnc4
Canonical SMILES	CACTVS	3.370	CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc(OC)cc(c2)c3cccc4cnccc34
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(cc(c2)OC)c3cccc4c3ccnc4
InChI	InChI	1.03	InChI=1S/C26H25N5O/c1-4-24-23(25(27)31-26(28)30-24)9-8-16(2)18-12-19(14-20(13-18)32-3)21-7-5-6-17-15-29-11-10-22(17)21/h5-7,10-16H,4H2,1-3H3,(H4,27,28,30,31)/t16-/m1/s1
InChIKey	InChI	1.03	MGLLCDAARSVGLO-MRXNPFEDSA-N

Related Resource References

Resource Name	Reference
PubChem	71737835

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