IWV

~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide

Created:	2023-08-03
Last modified:	2023-12-06

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	16

2D diagram of IWV

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Chemical Component Summary
Name	~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide
Formula	C₁₅ H₁₂ Cl F₃ N₆ O
Molecular Weight	384.744
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CNc1nc(Cl)nc2n(Cc3ccccc3NC(=O)C(F)(F)F)cnc12
SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3NC(=O)C(F)(F)F
Canonical SMILES	CACTVS	3.385	CNc1nc(Cl)nc2n(Cc3ccccc3NC(=O)C(F)(F)F)cnc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3NC(=O)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C15H12ClF3N6O/c1-20-11-10-12(24-14(16)23-11)25(7-21-10)6-8-4-2-3-5-9(8)22-13(26)15(17,18)19/h2-5,7H,6H2,1H3,(H,22,26)(H,20,23,24)
InChIKey	InChI	1.06	WVCGKMDKUPIXDQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	169449349

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