1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C45H57N7O8S2 — CID 159514264

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 159514264) has the molecular formula C45H57N7O8S2 and a molecular weight of 888.13 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 159514264
• Molecular Formula: C45H57N7O8S2
• Molecular Weight: 888.13 g/mol
• Exact Mass: 887.37
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: COc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1S(=O)(=O)N(C)CCCN1CCN(C)CC1
• InChI: InChI=1S/C45H57N7O8S2/c1-45(2,3)32-28-38(43(59-7)39(29-32)49-61(8,54)55)48-44(53)47-37-15-16-40(36-13-10-9-12-35(36)37)60-34-18-19-46-33(30-34)26-31-14-17-42(41(27-31)58-6)62(56,57)51(5)20-11-21-52-24-22-50(4)23-25-52/h9-10,12-19,27-30,49H,11,20-26H2,1-8H3,(H2,47,48,53)
• InChIKey: MAZDIAJUYZEOFY-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 171.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.13
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 159514264) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-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-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is COc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1S(=O)(=O)N(C)CCCN1CCN(C)CC1.

What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is MAZDIAJUYZEOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N7O8S2/c1-45(2,3)32-28-38(43(59-7)39(29-32)49-61(8,54)55)48-44(53)47-37-15-16-40(36-13-10-9-12-35(36)37)60-34-18-19-46-33(30-34)26-31-14-17-42(41(27-31)58-6)62(56,57)51(5)20-11-21-52-24-22-50(4)23-25-52/h9-10,12-19,27-30,49H,11,20-26H2,1-8H3,(H2,47,48,53).

What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 888.13 g/mol, XLogP of 7.21, 16 rotatable bonds, 3 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-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 159514264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).