1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine

C35H57FN4S — CID 134591454

IUPAC1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine
SMILESCCC(C)(CCN=C1CCN(c2ncc(-c3cccc(CCS(C)(C)C(C)(C)C)c3F)cn2)CC1)CCC(C)(C)C
InChIInChI=1S/C35H57FN4S/c1-11-35(8,19-18-33(2,3)4)20-21-37-29-15-22-40(23-16-29)32-38-25-28(26-39-32)30-14-12-13-27(31(30)36)17-24-41(9,10)34(5,6)7/h12-14,25-26H,11,15-24H2,1-10H3
InChIKeyWPMRBEJWMGYTOE-UHFFFAOYSA-N
MW584.93 g/mol
LogP9.36
Rot. Bonds11

About 1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine

1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine (PubChem CID 134591454) has the molecular formula C35H57FN4S and a molecular weight of 584.93 g/mol. Its IUPAC name is 1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine.

Molecular Properties

Compound Name1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine
PubChem CID134591454
Molecular FormulaC35H57FN4S
Molecular Weight584.93 g/mol
Exact Mass584.43
IUPAC Name1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine
SMILESCCC(C)(CCN=C1CCN(c2ncc(-c3cccc(CCS(C)(C)C(C)(C)C)c3F)cn2)CC1)CCC(C)(C)C
InChIInChI=1S/C35H57FN4S/c1-11-35(8,19-18-33(2,3)4)20-21-37-29-15-22-40(23-16-29)32-38-25-28(26-39-32)30-14-12-13-27(31(30)36)17-24-41(9,10)34(5,6)7/h12-14,25-26H,11,15-24H2,1-10H3
InChIKeyWPMRBEJWMGYTOE-UHFFFAOYSA-N
XLogP9.36
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine with MolForge

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Related Compounds

[2-fluoro-3-[2-(4-methoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
CID 126561988
[3-[2-(4-ethoxyiminopiperidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methanol
CID 126564839
[2-fluoro-3-[2-(4-propoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
CID 126562092
1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine
CID 126562046
1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one
CID 126562974
[2-fluoro-3-[2-(4-methyl-4-nitrosopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
CID 88931204
[2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
CID 126562987
N-[3-(2-cyclohexylethyl)-7,7-dimethyloctyl]-1-[5-(3-ethyl-2-fluorophenyl)pyrimidin-2-yl]azetidin-3-imine
CID 134591466
[2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126561582
[2-fluoro-3-[2-[4-(3-hydroxy-2,2-dimethylpropoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 158286346
N-ethyl-1-[5-(2-fluoro-3-propylphenyl)-2-pyridinyl]azetidin-3-imine
CID 134591517
tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate
CID 126561764

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine?
The IUPAC name of 1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine (CID 134591454) is 1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine.
What is the SMILES notation for 1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine?
The canonical SMILES for 1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine is CCC(C)(CCN=C1CCN(c2ncc(-c3cccc(CCS(C)(C)C(C)(C)C)c3F)cn2)CC1)CCC(C)(C)C.
What is the InChIKey of 1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine?
The InChIKey is WPMRBEJWMGYTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57FN4S/c1-11-35(8,19-18-33(2,3)4)20-21-37-29-15-22-40(23-16-29)32-38-25-28(26-39-32)30-14-12-13-27(31(30)36)17-24-41(9,10)34(5,6)7/h12-14,25-26H,11,15-24H2,1-10H3.
What are the key properties of 1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine?
1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine has a molecular weight of 584.93 g/mol, XLogP of 9.36, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]ethyl]-2-fluorophenyl]pyrimidin-2-yl]-N-(3-ethyl-3,6,6-trimethylheptyl)piperidin-4-imine is sourced from PubChem (CID 134591454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).