1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)amino]sulfanylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C43H53N7O7S2 — CID 130389047

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)amino]sulfanylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)amino]sulfanylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 130389047) has the molecular formula C43H53N7O7S2 and a molecular weight of 844.07 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)amino]sulfanylanilino]-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-morpholin-4-ylpropyl)amino]sulfanylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 130389047
• Molecular Formula: C43H53N7O7S2
• Molecular Weight: 844.07 g/mol
• Exact Mass: 843.34
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)amino]sulfanylanilino]-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)ccc1SN(C)CCCN1CCOCC1
• InChI: InChI=1S/C43H53N7O7S2/c1-43(2,3)29-25-35(41(55-6)36(26-29)48-59(7,52)53)47-42(51)46-34-14-15-37(33-12-9-8-11-32(33)34)57-31-17-18-44-40(28-31)45-30-13-16-39(38(27-30)54-5)58-49(4)19-10-20-50-21-23-56-24-22-50/h8-9,11-18,25-28,48H,10,19-24H2,1-7H3,(H,44,45)(H2,46,47,51)
• InChIKey: QQEMZPLRASTNQE-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 155.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.07
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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-morpholin-4-ylpropyl)amino]sulfanylanilino]-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-morpholin-4-ylpropyl)amino]sulfanylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 130389047) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)amino]sulfanylanilino]-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-morpholin-4-ylpropyl)amino]sulfanylanilino]-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-morpholin-4-ylpropyl)amino]sulfanylanilino]-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)ccc1SN(C)CCCN1CCOCC1.

What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)amino]sulfanylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is QQEMZPLRASTNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N7O7S2/c1-43(2,3)29-25-35(41(55-6)36(26-29)48-59(7,52)53)47-42(51)46-34-14-15-37(33-12-9-8-11-32(33)34)57-31-17-18-44-40(28-31)45-30-13-16-39(38(27-30)54-5)58-49(4)19-10-20-50-21-23-56-24-22-50/h8-9,11-18,25-28,48H,10,19-24H2,1-7H3,(H,44,45)(H2,46,47,51).

What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)amino]sulfanylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)amino]sulfanylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 844.07 g/mol, XLogP of 8.76, 16 rotatable bonds, 4 hydrogen bond donors, and 12 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-morpholin-4-ylpropyl)amino]sulfanylanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 130389047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).