70N

[2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

Created:	2016-08-08
Last modified:	2017-11-29

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1 entries where 70N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	0
Bond Count	71
Aromatic Bond Count	23

2D diagram of 70N

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Chemical Component Summary
Name	[2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
Systematic Name (OpenEye OEToolkits)	[2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
Formula	C₂₈ H₂₆ F₂ N₆ O₃ S
Molecular Weight	564.606
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1CCN(CC1)[S](=O)(=O)c2cc(F)c(F)cc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3
SMILES	OpenEye OEToolkits	2.0.5	CN1CCN(CC1)S(=O)(=O)c2cc(c(cc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5)F)F
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)[S](=O)(=O)c2cc(F)c(F)cc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3
Canonical SMILES	OpenEye OEToolkits	2.0.5	CN1CCN(CC1)S(=O)(=O)c2cc(c(cc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5)F)F
InChI	InChI	1.03	InChI=1S/C28H26F2N6O3S/c1-34-8-10-36(11-9-34)40(38,39)25-14-23(30)22(29)13-20(25)17-6-7-24-21(12-17)26(33-28(31)32-24)27(37)35-15-18-4-2-3-5-19(18)16-35/h2-7,12-14H,8-11,15-16H2,1H3,(H2,31,32,33)
InChIKey	InChI	1.03	XRKSHBADVMPKKX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	58457238

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