[2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol

C23H29FN4O5 — CID 126562913

IUPAC[2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
SMILESOCc1cccc(-c2cnc(N3CC(=NOCCOCCOC4CCCCO4)C3)nc2)c1F
InChIInChI=1S/C23H29FN4O5/c24-22-17(16-29)4-3-5-20(22)18-12-25-23(26-13-18)28-14-19(15-28)27-33-11-9-30-8-10-32-21-6-1-2-7-31-21/h3-5,12-13,21,29H,1-2,6-11,14-16H2
InChIKeyDGBNDFDYUABBQA-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.53
Rot. Bonds11

About [2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol

[2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol (PubChem CID 126562913) has the molecular formula C23H29FN4O5 and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
PubChem CID126562913
Molecular FormulaC23H29FN4O5
Molecular Weight460.51 g/mol
Exact Mass460.21
IUPAC Name[2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
SMILESOCc1cccc(-c2cnc(N3CC(=NOCCOCCOC4CCCCO4)C3)nc2)c1F
InChIInChI=1S/C23H29FN4O5/c24-22-17(16-29)4-3-5-20(22)18-12-25-23(26-13-18)28-14-19(15-28)27-33-11-9-30-8-10-32-21-6-1-2-7-31-21/h3-5,12-13,21,29H,1-2,6-11,14-16H2
InChIKeyDGBNDFDYUABBQA-UHFFFAOYSA-N
XLogP2.53
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.53
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one
CID 126562146
[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate
CID 126562856
[2-fluoro-3-[2-[3-(1-methylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
CID 126562530
[2-fluoro-3-[2-(4-propoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
CID 126562092
1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one
CID 126562974
[2-fluoro-3-[2-(4-pyrimidin-2-yloxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
CID 126562987
[N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate
CID 172730804
[3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]methanol
CID 59552355
2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride
CID 159101833
[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate
CID 126562870
[2-fluoro-3-[2-(4-methyl-4-nitrosopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
CID 88931204
[2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562062

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The IUPAC name of [2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol (CID 126562913) is [2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol.
What is the SMILES notation for [2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The canonical SMILES for [2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol is OCc1cccc(-c2cnc(N3CC(=NOCCOCCOC4CCCCO4)C3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The InChIKey is DGBNDFDYUABBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O5/c24-22-17(16-29)4-3-5-20(22)18-12-25-23(26-13-18)28-14-19(15-28)27-33-11-9-30-8-10-32-21-6-1-2-7-31-21/h3-5,12-13,21,29H,1-2,6-11,14-16H2.
What are the key properties of [2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
[2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol has a molecular weight of 460.51 g/mol, XLogP of 2.53, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol is sourced from PubChem (CID 126562913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).