N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

C24H23FN4O2S — CID 50749522

About N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 50749522) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
• PubChem CID: 50749522
• Molecular Formula: C24H23FN4O2S
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.15
• IUPAC Name: N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
• SMILES: Cc1cc(C)nc(NC(c2cccc(F)c2)c2c(NC(=O)c3ccco3)sc(C)c2C)n1
• InChI: InChI=1S/C24H23FN4O2S/c1-13-11-14(2)27-24(26-13)28-21(17-7-5-8-18(25)12-17)20-15(3)16(4)32-23(20)29-22(30)19-9-6-10-31-19/h5-12,21H,1-4H3,(H,29,30)(H,26,27,28)
• InChIKey: IQCOMHDVGFTEDQ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (CID 50749522) is N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is Cc1cc(C)nc(NC(c2cccc(F)c2)c2c(NC(=O)c3ccco3)sc(C)c2C)n1.

What is the InChIKey of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?

The InChIKey is IQCOMHDVGFTEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-13-11-14(2)27-24(26-13)28-21(17-7-5-8-18(25)12-17)20-15(3)16(4)32-23(20)29-22(30)19-9-6-10-31-19/h5-12,21H,1-4H3,(H,29,30)(H,26,27,28).

What are the key properties of N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?

N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(4,6-dimethylpyrimidin-2-yl)amino]-(3-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 50749522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).