1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C20H12ClF4N5OS — CID 69058667

About 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 69058667) has the molecular formula C20H12ClF4N5OS and a molecular weight of 481.86 g/mol. Its IUPAC name is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 69058667
• Molecular Formula: C20H12ClF4N5OS
• Molecular Weight: 481.86 g/mol
• Exact Mass: 481.04
• IUPAC Name: 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(Cl)c3)c12
• InChI: InChI=1S/C20H12ClF4N5OS/c21-12-5-9(11-7-32-18-16(11)17(26)27-8-28-18)1-4-14(12)29-19(31)30-15-6-10(20(23,24)25)2-3-13(15)22/h1-8H,(H2,26,27,28)(H2,29,30,31)
• InChIKey: FXGJDYYTGLRAEP-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 92.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.86
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 69058667) is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(Cl)c3)c12.

What is the InChIKey of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is FXGJDYYTGLRAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N5OS/c21-12-5-9(11-7-32-18-16(11)17(26)27-8-28-18)1-4-14(12)29-19(31)30-15-6-10(20(23,24)25)2-3-13(15)22/h1-8H,(H2,26,27,28)(H2,29,30,31).

What are the key properties of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 481.86 g/mol, XLogP of 6.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69058667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).