74V

N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide

Created:	2016-08-24
Last modified:	2016-11-02

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1 entries where 74V is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	11

2D diagram of 74V

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Chemical Component Summary
Name	N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-ethyl-4-(furan-2-ylmethylamino)-2-methyl-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide
Formula	C₁₈ H₂₅ N₅ O₂
Molecular Weight	343.423
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(CC)(C(c1cnc(nc1NCc2ccco2)C)=O)C3CNCCC3
SMILES	CACTVS	3.385	CCN([CH]1CCCNC1)C(=O)c2cnc(C)nc2NCc3occc3
SMILES	OpenEye OEToolkits	2.0.5	CCN(C1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C
Canonical SMILES	CACTVS	3.385	CCN([C@H]1CCCNC1)C(=O)c2cnc(C)nc2NCc3occc3
Canonical SMILES	OpenEye OEToolkits	2.0.5	CCN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C
InChI	InChI	1.03	InChI=1S/C18H25N5O2/c1-3-23(14-6-4-8-19-10-14)18(24)16-12-20-13(2)22-17(16)21-11-15-7-5-9-25-15/h5,7,9,12,14,19H,3-4,6,8,10-11H2,1-2H3,(H,20,21,22)/t14-/m0/s1
InChIKey	InChI	1.03	GCBMAJYEAKERQU-AWEZNQCLSA-N

Related Resource References

Resource Name	Reference
PubChem	122198474

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.