1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea

C27H31FN6O3 — CID 24810943

About 1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea

1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea (PubChem CID 24810943) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea
• PubChem CID: 24810943
• Molecular Formula: C27H31FN6O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: 1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea
• SMILES: CCn1c(=O)c(-c2cc(NC(=O)Nc3noc(C(C)(C)C)c3C)c(F)cc2C)cc2cnc(NC)cc21
• InChI: InChI=1S/C27H31FN6O3/c1-8-34-21-12-22(29-7)30-13-16(21)10-18(25(34)35)17-11-20(19(28)9-14(17)2)31-26(36)32-24-15(3)23(37-33-24)27(4,5)6/h9-13H,8H2,1-7H3,(H,29,30)(H2,31,32,33,36)
• InChIKey: KKDOFBALBZLPEW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 114.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea?

The IUPAC name of 1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea (CID 24810943) is 1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea is CCn1c(=O)c(-c2cc(NC(=O)Nc3noc(C(C)(C)C)c3C)c(F)cc2C)cc2cnc(NC)cc21.

What is the InChIKey of 1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea?

The InChIKey is KKDOFBALBZLPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-8-34-21-12-22(29-7)30-13-16(21)10-18(25(34)35)17-11-20(19(28)9-14(17)2)31-26(36)32-24-15(3)23(37-33-24)27(4,5)6/h9-13H,8H2,1-7H3,(H,29,30)(H2,31,32,33,36).

What are the key properties of 1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea?

1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea has a molecular weight of 506.58 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-4-methyl-1,2-oxazol-3-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea is sourced from PubChem (CID 24810943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).