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

C25H26ClFN6O3 — CID 69094751

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

1-(3-tert-butyl-4-chloro-1,2-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea (PubChem CID 69094751) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-chloro-1,2-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-4-chloro-1,2-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
• PubChem CID: 69094751
• Molecular Formula: C25H26ClFN6O3
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.17
• IUPAC Name: 1-(3-tert-butyl-4-chloro-1,2-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
• SMILES: CNc1cc2c(cn1)cc(-c1cc(NC(=O)Nc3onc(C(C)(C)C)c3Cl)c(F)cc1C)c(=O)n2C
• InChI: InChI=1S/C25H26ClFN6O3/c1-12-7-16(27)17(30-24(35)31-22-20(26)21(32-36-22)25(2,3)4)9-14(12)15-8-13-11-29-19(28-5)10-18(13)33(6)23(15)34/h7-11H,1-6H3,(H,28,29)(H2,30,31,35)
• InChIKey: JWAWFIUNNAJBGE-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 114.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3-tert-butyl-4-chloro-1,2-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea (CID 69094751) is 1-(3-tert-butyl-4-chloro-1,2-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea.

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

The canonical SMILES for 1-(3-tert-butyl-4-chloro-1,2-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea is CNc1cc2c(cn1)cc(-c1cc(NC(=O)Nc3onc(C(C)(C)C)c3Cl)c(F)cc1C)c(=O)n2C.

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

The InChIKey is JWAWFIUNNAJBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-12-7-16(27)17(30-24(35)31-22-20(26)21(32-36-22)25(2,3)4)9-14(12)15-8-13-11-29-19(28-5)10-18(13)33(6)23(15)34/h7-11H,1-6H3,(H,28,29)(H2,30,31,35).

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

1-(3-tert-butyl-4-chloro-1,2-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea has a molecular weight of 512.97 g/mol, XLogP of 5.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-4-chloro-1,2-oxazol-5-yl)-3-[2-fluoro-4-methyl-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea is sourced from PubChem (CID 69094751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).