G73

(2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile

Created:	2012-11-28
Last modified:	2013-01-11

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1 entries where G73 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	22

2D diagram of G73

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Chemical Component Summary
Name	(2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile
Systematic Name (OpenEye OEToolkits)	(E)-3-[4-[[6-[(4-methoxyphenyl)amino]-7H-purin-2-yl]amino]-3,5-dimethyl-phenyl]prop-2-enenitrile
Formula	C₂₃ H₂₁ N₇ O
Molecular Weight	411.459
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#C\C=C\c1cc(c(c(c1)C)Nc2nc(c3c(n2)ncn3)Nc4ccc(OC)cc4)C
SMILES	CACTVS	3.370	COc1ccc(Nc2nc(Nc3c(C)cc(C=CC#N)cc3C)nc4nc[nH]c24)cc1
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc(cc4)OC)[nH]cn3)C)C=CC#N
Canonical SMILES	CACTVS	3.370	COc1ccc(Nc2nc(Nc3c(C)cc(\C=C\C#N)cc3C)nc4nc[nH]c24)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc(cc4)OC)[nH]cn3)C)/C=C/C#N
InChI	InChI	1.03	InChI=1S/C23H21N7O/c1-14-11-16(5-4-10-24)12-15(2)19(14)28-23-29-21-20(25-13-26-21)22(30-23)27-17-6-8-18(31-3)9-7-17/h4-9,11-13H,1-3H3,(H3,25,26,27,28,29,30)/b5-4+
InChIKey	InChI	1.03	IDEUQSZAIWGGSN-SNAWJCMRSA-N

Related Resource References

Resource Name	Reference
PubChem	129906950

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