tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate

C28H33FN6O5 — CID 59394696

About tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate (PubChem CID 59394696) has the molecular formula C28H33FN6O5 and a molecular weight of 552.61 g/mol. Its IUPAC name is tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate
• PubChem CID: 59394696
• Molecular Formula: C28H33FN6O5
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.25
• IUPAC Name: tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate
• SMILES: Cc1cc2c(F)c(Oc3cc(CN(C)C(=O)OC(C)(C)C)ncn3)ccc2n1C(=O)Nc1cc(C(C)(C)C)on1
• InChI: InChI=1S/C28H33FN6O5/c1-16-11-18-19(35(16)25(36)32-22-13-21(40-33-22)27(2,3)4)9-10-20(24(18)29)38-23-12-17(30-15-31-23)14-34(8)26(37)39-28(5,6)7/h9-13,15H,14H2,1-8H3,(H,32,33,36)
• InChIKey: PEUUUIYIGFLJEY-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate (CID 59394696) is tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate is Cc1cc2c(F)c(Oc3cc(CN(C)C(=O)OC(C)(C)C)ncn3)ccc2n1C(=O)Nc1cc(C(C)(C)C)on1.

What is the InChIKey of tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate?

The InChIKey is PEUUUIYIGFLJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O5/c1-16-11-18-19(35(16)25(36)32-22-13-21(40-33-22)27(2,3)4)9-10-20(24(18)29)38-23-12-17(30-15-31-23)14-34(8)26(37)39-28(5,6)7/h9-13,15H,14H2,1-8H3,(H,32,33,36).

What are the key properties of tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate has a molecular weight of 552.61 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[1-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-4-fluoro-2-methylindol-5-yl]oxypyrimidin-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 59394696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).