[2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane

C23H30FN5O4 — CID 159593572

IUPAC[2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
SMILESC.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OC3CCN(C(=O)CC)CC3)nc2)c1F
InChIInChI=1S/C22H26FN5O4.CH4/c1-2-19(29)28-8-6-16(7-9-28)32-22-26-11-15(12-27-22)17-5-3-4-14(21(17)23)13-31-20(30)10-18(24)25;/h3-5,11-12,16H,2,6-10,13H2,1H3,(H3,24,25);1H4
InChIKeyMKNSSWKWMGBZHW-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.07
Rot. Bonds8

About [2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane

[2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane (PubChem CID 159593572) has the molecular formula C23H30FN5O4 and a molecular weight of 459.52 g/mol. Its IUPAC name is [2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane.

Molecular Properties

Compound Name[2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
PubChem CID159593572
Molecular FormulaC23H30FN5O4
Molecular Weight459.52 g/mol
Exact Mass459.23
IUPAC Name[2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
SMILESC.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OC3CCN(C(=O)CC)CC3)nc2)c1F
InChIInChI=1S/C22H26FN5O4.CH4/c1-2-19(29)28-8-6-16(7-9-28)32-22-26-11-15(12-27-22)17-5-3-4-14(21(17)23)13-31-20(30)10-18(24)25;/h3-5,11-12,16H,2,6-10,13H2,1H3,(H3,24,25);1H4
InChIKeyMKNSSWKWMGBZHW-UHFFFAOYSA-N
XLogP3.07
TPSA131.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.07
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

[3-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
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[3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride
CID 159308077
[2-fluoro-3-[2-[(1-pentanoylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
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[2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 158461126
methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 158739868
[3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 147482518
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CID 159838489
[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160918446
cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 121297203
[2-fluoro-3-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162035222
[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-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The IUPAC name of [2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane (CID 159593572) is [2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane.
What is the SMILES notation for [2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The canonical SMILES for [2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane is C.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OC3CCN(C(=O)CC)CC3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The InChIKey is MKNSSWKWMGBZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4.CH4/c1-2-19(29)28-8-6-16(7-9-28)32-22-26-11-15(12-27-22)17-5-3-4-14(21(17)23)13-31-20(30)10-18(24)25;/h3-5,11-12,16H,2,6-10,13H2,1H3,(H3,24,25);1H4.
What are the key properties of [2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
[2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane has a molecular weight of 459.52 g/mol, XLogP of 3.07, 8 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-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane is sourced from PubChem (CID 159593572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).