1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C30H24F5N7O3S — CID 91325571

About 1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 91325571) has the molecular formula C30H24F5N7O3S and a molecular weight of 657.63 g/mol. Its IUPAC name is 1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 91325571
• Molecular Formula: C30H24F5N7O3S
• Molecular Weight: 657.63 g/mol
• Exact Mass: 657.16
• IUPAC Name: 1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: C=S(N)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCc3ccco3)n2)c1
• InChI: InChI=1S/C30H24F5N7O3S/c1-46(36,44)21-6-2-4-19(14-21)39-28-38-16-22(27(42-28)37-15-20-5-3-11-45-20)17-7-10-25(24(32)12-17)40-29(43)41-26-13-18(30(33,34)35)8-9-23(26)31/h2-14,16H,1,15H2,(H2,36,44)(H2,40,41,43)(H2,37,38,39,42)
• InChIKey: VJISAXVHKFIDLB-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 147.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.63
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 91325571) is 1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is C=S(N)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(NCc3ccco3)n2)c1.

What is the InChIKey of 1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is VJISAXVHKFIDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F5N7O3S/c1-46(36,44)21-6-2-4-19(14-21)39-28-38-16-22(27(42-28)37-15-20-5-3-11-45-20)17-7-10-25(24(32)12-17)40-29(43)41-26-13-18(30(33,34)35)8-9-23(26)31/h2-14,16H,1,15H2,(H2,36,44)(H2,40,41,43)(H2,37,38,39,42).

What are the key properties of 1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 657.63 g/mol, XLogP of 6.98, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 91325571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).