[[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C22H17F2N5O2S — CID 121290164

About [[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 121290164) has the molecular formula C22H17F2N5O2S and a molecular weight of 453.47 g/mol. Its IUPAC name is [[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

• Compound Name: [[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
• PubChem CID: 121290164
• Molecular Formula: C22H17F2N5O2S
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.11
• IUPAC Name: [[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
• SMILES: Cc1cc(CS(C)(=O)=NC#N)cc(Nc2ncc(F)c(-c3ccc(F)c4ccoc34)n2)c1
• InChI: InChI=1S/C22H17F2N5O2S/c1-13-7-14(11-32(2,30)27-12-25)9-15(8-13)28-22-26-10-19(24)20(29-22)17-3-4-18(23)16-5-6-31-21(16)17/h3-10H,11H2,1-2H3,(H,26,28,29)
• InChIKey: SINXVSNKVSMNMB-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?

The IUPAC name of [[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 121290164) is [[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

What is the SMILES notation for [[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?

The canonical SMILES for [[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is Cc1cc(CS(C)(=O)=NC#N)cc(Nc2ncc(F)c(-c3ccc(F)c4ccoc34)n2)c1.

What is the InChIKey of [[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?

The InChIKey is SINXVSNKVSMNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O2S/c1-13-7-14(11-32(2,30)27-12-25)9-15(8-13)28-22-26-10-19(24)20(29-22)17-3-4-18(23)16-5-6-31-21(16)17/h3-10H,11H2,1-2H3,(H,26,28,29).

What are the key properties of [[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?

[[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 453.47 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 121290164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).