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

C43H54N6O9S — CID 147235753

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyphenyl]methyl]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-methoxyphenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 147235753) has the molecular formula C43H54N6O9S and a molecular weight of 831.00 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-methoxyphenyl]methyl]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-methoxyphenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 147235753
• Molecular Formula: C43H54N6O9S
• Molecular Weight: 831.00 g/mol
• Exact Mass: 830.37
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyphenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: COc1cc(Cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)n2)cc(OCCOCCOCCN(C)C)c1
• InChI: InChI=1S/C43H54N6O9S/c1-43(2,3)30-26-36(41(54-7)37(27-30)48-59(8,51)52)46-42(50)45-35-13-14-38(34-12-10-9-11-33(34)35)58-40-15-16-44-39(47-40)25-29-23-31(53-6)28-32(24-29)57-22-21-56-20-19-55-18-17-49(4)5/h9-16,23-24,26-28,48H,17-22,25H2,1-8H3,(H2,45,46,50)
• InChIKey: CJTWZIHUNZNBGL-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 171.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.00
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-methoxyphenyl]methyl]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-methoxyphenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 147235753) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyphenyl]methyl]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-methoxyphenyl]methyl]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-methoxyphenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1cc(Cc2nccc(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-methoxyphenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is CJTWZIHUNZNBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N6O9S/c1-43(2,3)30-26-36(41(54-7)37(27-30)48-59(8,51)52)46-42(50)45-35-13-14-38(34-12-10-9-11-33(34)35)58-40-15-16-44-39(47-40)25-29-23-31(53-6)28-32(24-29)57-22-21-56-20-19-55-18-17-49(4)5/h9-16,23-24,26-28,48H,17-22,25H2,1-8H3,(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-methoxyphenyl]methyl]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-methoxyphenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 831.00 g/mol, XLogP of 7.32, 20 rotatable bonds, 3 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-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyphenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 147235753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).