[3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate

C23H28FN7O4 — CID 158652774

IUPAC[3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CCC(=NOCCNC(C)=O)CC3)nc2)c1F
InChIInChI=1S/C23H28FN7O4/c1-15(32)27-7-10-35-30-18-5-8-31(9-6-18)23-28-12-17(13-29-23)19-4-2-3-16(22(19)24)14-34-21(33)11-20(25)26/h2-4,12-13H,5-11,14H2,1H3,(H3,25,26)(H,27,32)
InChIKeyIBTHLRGEWOQXTP-UHFFFAOYSA-N
MW485.52 g/mol
LogP1.76
Rot. Bonds10

About [3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate

[3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 158652774) has the molecular formula C23H28FN7O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is [3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
PubChem CID158652774
Molecular FormulaC23H28FN7O4
Molecular Weight485.52 g/mol
Exact Mass485.22
IUPAC Name[3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CCC(=NOCCNC(C)=O)CC3)nc2)c1F
InChIInChI=1S/C23H28FN7O4/c1-15(32)27-7-10-35-30-18-5-8-31(9-6-18)23-28-12-17(13-29-23)19-4-2-3-16(22(19)24)14-34-21(33)11-20(25)26/h2-4,12-13H,5-11,14H2,1H3,(H3,25,26)(H,27,32)
InChIKeyIBTHLRGEWOQXTP-UHFFFAOYSA-N
XLogP1.76
TPSA155.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-3-[2-[4-(3-hydroxy-2,2-dimethylpropoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 158286346
[2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 158214988
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-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126561582
[2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 160921699
1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(2-methoxyethoxy)piperidin-4-imine
CID 126562046
[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-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562062
[3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 126561783
[2-fluoro-3-[2-(4-phenoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562095
[2-fluoro-3-[2-(4-propoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
CID 126562092
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 [3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate (CID 158652774) is [3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CCC(=NOCCNC(C)=O)CC3)nc2)c1F.
What is the InChIKey of [3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is IBTHLRGEWOQXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O4/c1-15(32)27-7-10-35-30-18-5-8-31(9-6-18)23-28-12-17(13-29-23)19-4-2-3-16(22(19)24)14-34-21(33)11-20(25)26/h2-4,12-13H,5-11,14H2,1H3,(H3,25,26)(H,27,32).
What are the key properties of [3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate?
[3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 485.52 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 158652774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).