1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C42H53N7O9S — CID 86272112

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 86272112) has the molecular formula C42H53N7O9S and a molecular weight of 831.99 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 86272112
• Molecular Formula: C42H53N7O9S
• Molecular Weight: 831.99 g/mol
• Exact Mass: 831.36
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)n2)cc(OCCOCCOCCN(C)C)c1
• InChI: InChI=1S/C42H53N7O9S/c1-42(2,3)28-23-35(39(54-7)36(24-28)48-59(8,51)52)46-41(50)45-34-13-14-37(33-12-10-9-11-32(33)34)58-38-15-16-43-40(47-38)44-29-25-30(53-6)27-31(26-29)57-22-21-56-20-19-55-18-17-49(4)5/h9-16,23-27,48H,17-22H2,1-8H3,(H,43,44,47)(H2,45,46,50)
• InChIKey: UPDASDRUBVHIJS-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 183.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.99
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 86272112) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)n2)cc(OCCOCCOCCN(C)C)c1.

What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is UPDASDRUBVHIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N7O9S/c1-42(2,3)28-23-35(39(54-7)36(24-28)48-59(8,51)52)46-41(50)45-34-13-14-37(33-12-10-9-11-32(33)34)58-38-15-16-43-40(47-38)44-29-25-30(53-6)27-31(26-29)57-22-21-56-20-19-55-18-17-49(4)5/h9-16,23-27,48H,17-22H2,1-8H3,(H,43,44,47)(H2,45,46,50).

What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 831.99 g/mol, XLogP of 7.47, 20 rotatable bonds, 4 hydrogen bond donors, and 13 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-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 86272112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).