2V1

4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide

Created:	2014-02-19
Last modified:	2014-05-14

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1 entries where 2V1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	0
Bond Count	76
Aromatic Bond Count	28

2D diagram of 2V1

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Chemical Component Summary
Name	4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
Systematic Name (OpenEye OEToolkits)	4-methylsulfonyl-N-[3-[8-[(4-morpholin-4-ylcarbonylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
Formula	C₃₁ H₂₈ N₆ O₅ S
Molecular Weight	596.656
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c5ccc(Nc4nc(c2cccc(NC(=O)c1ccc(cc1)S(=O)(=O)C)c2)cn3ccnc34)cc5)N6CCOCC6
SMILES	CACTVS	3.385	C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(Nc5ccc(cc5)C(=O)N6CCOCC6)n3
SMILES	OpenEye OEToolkits	1.7.6	CS(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6
Canonical SMILES	CACTVS	3.385	C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(Nc5ccc(cc5)C(=O)N6CCOCC6)n3
Canonical SMILES	OpenEye OEToolkits	1.7.6	CS(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6
InChI	InChI	1.03	InChI=1S/C31H28N6O5S/c1-43(40,41)26-11-7-21(8-12-26)30(38)34-25-4-2-3-23(19-25)27-20-37-14-13-32-29(37)28(35-27)33-24-9-5-22(6-10-24)31(39)36-15-17-42-18-16-36/h2-14,19-20H,15-18H2,1H3,(H,33,35)(H,34,38)
InChIKey	InChI	1.03	LFFYDKBUCGOOED-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	117072089

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