VN6

5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide

Created: 2023-09-14
Last modified:  2024-04-17

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Chemical Details

Formal Charge0
Atom Count83
Chiral Atom Count0
Bond Count87
Aromatic Bond Count18
2D diagram of VN6
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Chemical Component Summary

Name5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
Systematic Name (OpenEye OEToolkits)5-[[3-(aminomethyl)azetidin-1-yl]methyl]-~{N}-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
FormulaC30 H37 N9 O5 S2
Molecular Weight667.802
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(c1ccc(CN2CC(CN)C2)cc1C(=O)Nc3ccc(cc3)[S](=O)(=O)N4CCN(CC4)c5nc(C)cc(n5)C#N)[S](C)(=O)=O
SMILESOpenEye OEToolkits2.0.7Cc1cc(nc(n1)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)NC(=O)c4cc(ccc4N(C)S(=O)(=O)C)CN5CC(C5)CN)C#N
Canonical SMILESCACTVS3.385 CN(c1ccc(CN2CC(CN)C2)cc1C(=O)Nc3ccc(cc3)[S](=O)(=O)N4CCN(CC4)c5nc(C)cc(n5)C#N)[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(nc(n1)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)NC(=O)c4cc(ccc4N(C)S(=O)(=O)C)CN5CC(C5)CN)C#N
InChIInChI1.06 InChI=1S/C30H37N9O5S2/c1-21-14-25(17-32)35-30(33-21)38-10-12-39(13-11-38)46(43,44)26-7-5-24(6-8-26)34-29(40)27-15-22(18-37-19-23(16-31)20-37)4-9-28(27)36(2)45(3,41)42/h4-9,14-15,23H,10-13,16,18-20,31H2,1-3H3,(H,34,40)
InChIKeyInChI1.06 YZXAAZBUIFNWLC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 171121778