[3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten

C23H23ClFN5O3SW — CID 140882562

About [3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten

[3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten (PubChem CID 140882562) has the molecular formula C23H23ClFN5O3SW and a molecular weight of 687.83 g/mol. Its IUPAC name is [3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten.

Molecular Properties

• Compound Name: [3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten
• PubChem CID: 140882562
• Molecular Formula: C23H23ClFN5O3SW
• Molecular Weight: 687.83 g/mol
• Exact Mass: 687.07
• IUPAC Name: [3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCCS(C)(=O)=[W])c3)ncc2F)c1
• InChI: InChI=1S/C23H23ClFN5O3S.W/c1-3-21(31)27-15-6-4-7-16(12-15)28-22-19(25)14-26-23(30-22)29-17-8-9-18(24)20(13-17)33-10-5-11-34(2)32;/h3-4,6-9,12-14H,1,5,10-11H2,2H3,(H,27,31)(H2,26,28,29,30)
• InChIKey: CUXFAHPMNXTBMG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.83
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten?

The IUPAC name of [3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten (CID 140882562) is [3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten.

What is the SMILES notation for [3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten?

The canonical SMILES for [3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCCS(C)(=O)=[W])c3)ncc2F)c1.

What is the InChIKey of [3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten?

The InChIKey is CUXFAHPMNXTBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O3S.W/c1-3-21(31)27-15-6-4-7-16(12-15)28-22-19(25)14-26-23(30-22)29-17-8-9-18(24)20(13-17)33-10-5-11-34(2)32;/h3-4,6-9,12-14H,1,5,10-11H2,2H3,(H,27,31)(H2,26,28,29,30);.

What are the key properties of [3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten?

[3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten has a molecular weight of 687.83 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten is sourced from PubChem (CID 140882562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).