[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate

C21H24FN7O6 — CID 126562870

IUPAC[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CC(=NOCC(CO)COC=O)C3)nc2)c1F
InChIInChI=1S/C21H24FN7O6/c22-18-14(11-34-21(32)27-19(23)24)2-1-3-17(18)15-4-25-20(26-5-15)29-6-16(7-29)28-35-10-13(8-30)9-33-12-31/h1-5,12-13,30H,6-11H2,(H4,23,24,27,32)
InChIKeyGAHZTBJTTFXLNC-UHFFFAOYSA-N
MW489.46 g/mol
LogP0.17
Rot. Bonds11

About [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate

[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate (PubChem CID 126562870) has the molecular formula C21H24FN7O6 and a molecular weight of 489.46 g/mol. Its IUPAC name is [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate.

Molecular Properties

Compound Name[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate
PubChem CID126562870
Molecular FormulaC21H24FN7O6
Molecular Weight489.46 g/mol
Exact Mass489.18
IUPAC Name[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CC(=NOCC(CO)COC=O)C3)nc2)c1F
InChIInChI=1S/C21H24FN7O6/c22-18-14(11-34-21(32)27-19(23)24)2-1-3-17(18)15-4-25-20(26-5-15)29-6-16(7-29)28-35-10-13(8-30)9-33-12-31/h1-5,12-13,30H,6-11H2,(H4,23,24,27,32)
InChIKeyGAHZTBJTTFXLNC-UHFFFAOYSA-N
XLogP0.17
TPSA187.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid
CID 126562503
(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-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 146027223
[2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562062
[2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562077
[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-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126561582
[3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 126561783
[3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 126564583
[2-fluoro-3-[2-(4-phenoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562095
[3-[6-[3-(1,3-dihydroxy-2-methylpropoxy)iminoazetidin-1-yl]-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 146027221
[2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 158214988

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-hydroxypropyl] formate?
The IUPAC name of [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate (CID 126562870) is [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate.
What is the SMILES notation for [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate?
The canonical SMILES for [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate is NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CC(=NOCC(CO)COC=O)C3)nc2)c1F.
What is the InChIKey of [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate?
The InChIKey is GAHZTBJTTFXLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O6/c22-18-14(11-34-21(32)27-19(23)24)2-1-3-17(18)15-4-25-20(26-5-15)29-6-16(7-29)28-35-10-13(8-30)9-33-12-31/h1-5,12-13,30H,6-11H2,(H4,23,24,27,32).
What are the key properties of [2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate?
[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate has a molecular weight of 489.46 g/mol, XLogP of 0.17, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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-hydroxypropyl] formate is sourced from PubChem (CID 126562870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).