[2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane

C26H36FN5O4 — CID 158461126

IUPAC[2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
SMILESC.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OCC3CCN(C(=O)CC(C)C)CC3)nc2)c1F
InChIInChI=1S/C25H32FN5O4.CH4/c1-16(2)10-22(32)31-8-6-17(7-9-31)14-35-25-29-12-19(13-30-25)20-5-3-4-18(24(20)26)15-34-23(33)11-21(27)28;/h3-5,12-13,16-17H,6-11,14-15H2,1-2H3,(H3,27,28);1H4
InChIKeyHFEMEXPMSRJPPI-UHFFFAOYSA-N
MW501.60 g/mol
LogP3.95
Rot. Bonds10

About [2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane

[2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane (PubChem CID 158461126) has the molecular formula C26H36FN5O4 and a molecular weight of 501.60 g/mol. Its IUPAC name is [2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane.

Molecular Properties

Compound Name[2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
PubChem CID158461126
Molecular FormulaC26H36FN5O4
Molecular Weight501.60 g/mol
Exact Mass501.28
IUPAC Name[2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
SMILESC.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OCC3CCN(C(=O)CC(C)C)CC3)nc2)c1F
InChIInChI=1S/C25H32FN5O4.CH4/c1-16(2)10-22(32)31-8-6-17(7-9-31)14-35-25-29-12-19(13-30-25)20-5-3-4-18(24(20)26)15-34-23(33)11-21(27)28;/h3-5,12-13,16-17H,6-11,14-15H2,1-2H3,(H3,27,28);1H4
InChIKeyHFEMEXPMSRJPPI-UHFFFAOYSA-N
XLogP3.95
TPSA131.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 158739868
[2-fluoro-3-[2-[(1-pentanoylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 149068270
[3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 147482518
[3-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 159838489
[2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159593572
[3-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 161448546
[3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 158282257
[3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride
CID 159308077
[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 118132650
[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160918446
[2-fluoro-3-[2-[4-(3-hydroxy-2,2-dimethylpropoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 158286346
[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162018073

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The IUPAC name of [2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane (CID 158461126) is [2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane.
What is the SMILES notation for [2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The canonical SMILES for [2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane is C.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OCC3CCN(C(=O)CC(C)C)CC3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The InChIKey is HFEMEXPMSRJPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O4.CH4/c1-16(2)10-22(32)31-8-6-17(7-9-31)14-35-25-29-12-19(13-30-25)20-5-3-4-18(24(20)26)15-34-23(33)11-21(27)28;/h3-5,12-13,16-17H,6-11,14-15H2,1-2H3,(H3,27,28);1H4.
What are the key properties of [2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
[2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane has a molecular weight of 501.60 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane is sourced from PubChem (CID 158461126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).