[3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride

C26H27ClFN5O4 — CID 159308077

IUPAC[3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride
SMILESCl.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OC3CCN(C(=O)c4ccccc4)CC3)nc2)c1F
InChIInChI=1S/C26H26FN5O4.ClH/c27-24-18(16-35-23(33)13-22(28)29)7-4-8-21(24)19-14-30-26(31-15-19)36-20-9-11-32(12-10-20)25(34)17-5-2-1-3-6-17;/h1-8,14-15,20H,9-13,16H2,(H3,28,29);1H
InChIKeyNYXCRRALJAYIFP-UHFFFAOYSA-N
MW527.98 g/mol
LogP3.76
Rot. Bonds8

About [3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride

[3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride (PubChem CID 159308077) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is [3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride.

Molecular Properties

Compound Name[3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride
PubChem CID159308077
Molecular FormulaC26H27ClFN5O4
Molecular Weight527.98 g/mol
Exact Mass527.17
IUPAC Name[3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride
SMILESCl.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OC3CCN(C(=O)c4ccccc4)CC3)nc2)c1F
InChIInChI=1S/C26H26FN5O4.ClH/c27-24-18(16-35-23(33)13-22(28)29)7-4-8-21(24)19-14-30-26(31-15-19)36-20-9-11-32(12-10-20)25(34)17-5-2-1-3-6-17;/h1-8,14-15,20H,9-13,16H2,(H3,28,29);1H
InChIKeyNYXCRRALJAYIFP-UHFFFAOYSA-N
XLogP3.76
TPSA131.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 53.76
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

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methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
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[3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 147482518
[3-(4-benzoylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
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CID 158461126
[3-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 159838489
2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride
CID 159101833
[2-fluoro-3-[5-fluoro-6-[3-(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
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cyclohexyl-[4-[5-[2-fluoro-3-(2-iminoethyl)phenyl]pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 121297203
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Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride?
The IUPAC name of [3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride (CID 159308077) is [3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride.
What is the SMILES notation for [3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride?
The canonical SMILES for [3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride is Cl.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OC3CCN(C(=O)c4ccccc4)CC3)nc2)c1F.
What is the InChIKey of [3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride?
The InChIKey is NYXCRRALJAYIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4.ClH/c27-24-18(16-35-23(33)13-22(28)29)7-4-8-21(24)19-14-30-26(31-15-19)36-20-9-11-32(12-10-20)25(34)17-5-2-1-3-6-17;/h1-8,14-15,20H,9-13,16H2,(H3,28,29);1H.
What are the key properties of [3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride?
[3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride has a molecular weight of 527.98 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride is sourced from PubChem (CID 159308077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).