[3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate

C21H24FN5O4 — CID 147482518

IUPAC[3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OCC3CCN(C(C)=O)C3)nc2)c1F
InChIInChI=1S/C21H24FN5O4/c1-13(28)27-6-5-14(10-27)11-31-21-25-8-16(9-26-21)17-4-2-3-15(20(17)22)12-30-19(29)7-18(23)24/h2-4,8-9,14H,5-7,10-12H2,1H3,(H3,23,24)
InChIKeyFDXZJIYVEVPPOG-UHFFFAOYSA-N
MW429.45 g/mol
LogP1.90
Rot. Bonds8

About [3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate

[3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 147482518) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is [3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
PubChem CID147482518
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name[3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OCC3CCN(C(C)=O)C3)nc2)c1F
InChIInChI=1S/C21H24FN5O4/c1-13(28)27-6-5-14(10-27)11-31-21-25-8-16(9-26-21)17-4-2-3-15(20(17)22)12-30-19(29)7-18(23)24/h2-4,8-9,14H,5-7,10-12H2,1H3,(H3,23,24)
InChIKeyFDXZJIYVEVPPOG-UHFFFAOYSA-N
XLogP1.90
TPSA131.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.90
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
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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
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CID 159308077
[3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 158282257
[2-fluoro-3-[5-fluoro-6-[3-(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
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[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
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[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 118132650
[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 [3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate (CID 147482518) is [3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OCC3CCN(C(C)=O)C3)nc2)c1F.
What is the InChIKey of [3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is FDXZJIYVEVPPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-13(28)27-6-5-14(10-27)11-31-21-25-8-16(9-26-21)17-4-2-3-15(20(17)22)12-30-19(29)7-18(23)24/h2-4,8-9,14H,5-7,10-12H2,1H3,(H3,23,24).
What are the key properties of [3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
[3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 429.45 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 147482518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).