[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate

C32H36FN7O7 — CID 126562856

IUPAC[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CC(=NOCC(COC(=O)c4ccccc4)COC4CCCCO4)C3)nc2)c1F
InChIInChI=1S/C32H36FN7O7/c33-28-23(20-46-32(42)38-30(34)35)9-6-10-26(28)24-13-36-31(37-14-24)40-15-25(16-40)39-47-19-21(17-44-27-11-4-5-12-43-27)18-45-29(41)22-7-2-1-3-8-22/h1-3,6-10,13-14,21,27H,4-5,11-12,15-20H2,(H4,34,35,38,42)
InChIKeyAPWZIYNEJDUZSD-UHFFFAOYSA-N
MW649.68 g/mol
LogP3.40
Rot. Bonds13

About [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate

[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate (PubChem CID 126562856) has the molecular formula C32H36FN7O7 and a molecular weight of 649.68 g/mol. Its IUPAC name is [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate.

Molecular Properties

Compound Name[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate
PubChem CID126562856
Molecular FormulaC32H36FN7O7
Molecular Weight649.68 g/mol
Exact Mass649.27
IUPAC Name[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CC(=NOCC(COC(=O)c4ccccc4)COC4CCCCO4)C3)nc2)c1F
InChIInChI=1S/C32H36FN7O7/c33-28-23(20-46-32(42)38-30(34)35)9-6-10-26(28)24-13-36-31(37-14-24)40-15-25(16-40)39-47-19-21(17-44-27-11-4-5-12-43-27)18-45-29(41)22-7-2-1-3-8-22/h1-3,6-10,13-14,21,27H,4-5,11-12,15-20H2,(H4,34,35,38,42)
InChIKeyAPWZIYNEJDUZSD-UHFFFAOYSA-N
XLogP3.40
TPSA186.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.68
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate
CID 126562870
(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 134584850
[2-fluoro-3-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxyimino]azetidin-1-yl]pyrimidin-5-yl]phenyl]methanol
CID 126562913
[2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 146027223
[2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562077
[2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562062
[2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562097
tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate
CID 126561764
[3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 126564583
2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride
CID 159101833
[3-[6-[3-[2-(2,2-dimethyl-1,3-dioxol-4-yl)ethoxyimino]azetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 146032297
[3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 146027221

Frequently Asked Questions

What is the IUPAC name of [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate?
The IUPAC name of [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate (CID 126562856) is [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate.
What is the SMILES notation for [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate?
The canonical SMILES for [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate is NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CC(=NOCC(COC(=O)c4ccccc4)COC4CCCCO4)C3)nc2)c1F.
What is the InChIKey of [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate?
The InChIKey is APWZIYNEJDUZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O7/c33-28-23(20-46-32(42)38-30(34)35)9-6-10-26(28)24-13-36-31(37-14-24)40-15-25(16-40)39-47-19-21(17-44-27-11-4-5-12-43-27)18-45-29(41)22-7-2-1-3-8-22/h1-3,6-10,13-14,21,27H,4-5,11-12,15-20H2,(H4,34,35,38,42).
What are the key properties of [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate?
[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate has a molecular weight of 649.68 g/mol, XLogP of 3.40, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-(oxan-2-yloxy)propyl] benzoate is sourced from PubChem (CID 126562856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).