6VR

2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide

Created:2016-07-06
Last modified:  2016-11-02

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count67
Aromatic Bond Count11
2D diagram of 6VR
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Chemical Component Summary

Name2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide
Systematic Name (OpenEye OEToolkits)2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide
FormulaC23 H35 N5 O2
Molecular Weight413.556
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)CN([CH]1CCCNC1)C(=O)c2cnc(nc2NCc3occc3)C(C)(C)C
SMILESOpenEye OEToolkits2.0.5CC(C)CN(C1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C(C)(C)C
Canonical SMILESCACTVS3.385 CC(C)CN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3occc3)C(C)(C)C
Canonical SMILESOpenEye OEToolkits2.0.5 CC(C)CN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C(C)(C)C
InChIInChI1.03 InChI=1S/C23H35N5O2/c1-16(2)15-28(17-8-6-10-24-12-17)21(29)19-14-26-22(23(3,4)5)27-20(19)25-13-18-9-7-11-30-18/h7,9,11,14,16-17,24H,6,8,10,12-13,15H2,1-5H3,(H,25,26,27)/t17-/m0/s1
InChIKeyInChI1.03 RRLGPXVRIYOXIU-KRWDZBQOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3961799
PubChem 59625584
ChEMBL CHEMBL3961799