1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C47H58N6O8S — CID 159054298

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 159054298) has the molecular formula C47H58N6O8S and a molecular weight of 867.08 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 159054298
• Molecular Formula: C47H58N6O8S
• Molecular Weight: 867.08 g/mol
• Exact Mass: 866.40
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]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)cc(OC)c1C(=O)CCCCN1CCN(C)CC1
• InChI: InChI=1S/C47H58N6O8S/c1-47(2,3)32-28-38(45(60-7)39(29-32)51-62(8,56)57)50-46(55)49-37-16-17-41(36-14-10-9-13-35(36)37)61-34-18-19-48-33(30-34)25-31-26-42(58-5)44(43(27-31)59-6)40(54)15-11-12-20-53-23-21-52(4)22-24-53/h9-10,13-14,16-19,26-30,51H,11-12,15,20-25H2,1-8H3,(H2,49,50,55)
• InChIKey: JXQWTHQNOJNUCT-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 160.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.08
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
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-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 159054298) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]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-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]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)cc(OC)c1C(=O)CCCCN1CCN(C)CC1.

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

The InChIKey is JXQWTHQNOJNUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N6O8S/c1-47(2,3)32-28-38(45(60-7)39(29-32)51-62(8,56)57)50-46(55)49-37-16-17-41(36-14-10-9-13-35(36)37)61-34-18-19-48-33(30-34)25-31-26-42(58-5)44(43(27-31)59-6)40(54)15-11-12-20-53-23-21-52(4)22-24-53/h9-10,13-14,16-19,26-30,51H,11-12,15,20-25H2,1-8H3,(H2,49,50,55).

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

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 867.08 g/mol, XLogP of 8.56, 17 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-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 159054298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).