1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C42H49N5O9S — CID 175736986

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 175736986) has the molecular formula C42H49N5O9S and a molecular weight of 799.95 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 175736986
• Molecular Formula: C42H49N5O9S
• Molecular Weight: 799.95 g/mol
• Exact Mass: 799.33
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(OCCOCCOC2CC2)c1
• InChI: InChI=1S/C42H49N5O9S/c1-42(2,3)27-21-36(40(52-5)37(22-27)47-57(6,49)50)46-41(48)45-35-13-14-38(34-10-8-7-9-33(34)35)56-30-15-16-43-39(26-30)44-28-23-31(51-4)25-32(24-28)55-20-18-53-17-19-54-29-11-12-29/h7-10,13-16,21-26,29,47H,11-12,17-20H2,1-6H3,(H,43,44)(H2,45,46,48)
• InChIKey: YZHQFVYIBKNOKQ-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 167.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.95
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 175736986) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(OCCOCCOC2CC2)c1.

What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is YZHQFVYIBKNOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N5O9S/c1-42(2,3)27-21-36(40(52-5)37(22-27)47-57(6,49)50)46-41(48)45-35-13-14-38(34-10-8-7-9-33(34)35)56-30-15-16-43-39(26-30)44-28-23-31(51-4)25-32(24-28)55-20-18-53-17-19-54-29-11-12-29/h7-10,13-16,21-26,29,47H,11-12,17-20H2,1-6H3,(H,43,44)(H2,45,46,48).

What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 799.95 g/mol, XLogP of 8.68, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 175736986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).