1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C39H46N5O7PS — CID 141485591

About 1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 141485591) has the molecular formula C39H46N5O7PS and a molecular weight of 759.87 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 141485591
• Molecular Formula: C39H46N5O7PS
• Molecular Weight: 759.87 g/mol
• Exact Mass: 759.29
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: CCOP(=O)(CC)c1ccc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)=O)c4OC)c4ccccc34)ccn2)cc1OC
• InChI: InChI=1S/C39H46N5O7PS/c1-9-50-52(46,10-2)35-18-15-26(23-34(35)48-6)41-36-24-27(19-20-40-36)51-33-17-16-30(28-13-11-12-14-29(28)33)42-38(45)43-31-21-25(39(3,4)5)22-32(37(31)49-7)44-53(8)47/h11-24,44H,9-10H2,1-8H3,(H,40,41)(H2,42,43,45)
• InChIKey: JQNBXCJORUVYTG-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 149.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.87
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 141485591) is 1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is CCOP(=O)(CC)c1ccc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)=O)c4OC)c4ccccc34)ccn2)cc1OC.

What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is JQNBXCJORUVYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N5O7PS/c1-9-50-52(46,10-2)35-18-15-26(23-34(35)48-6)41-36-24-27(19-20-40-36)51-33-17-16-30(28-13-11-12-14-29(28)33)42-38(45)43-31-21-25(39(3,4)5)22-32(37(31)49-7)44-53(8)47/h11-24,44H,9-10H2,1-8H3,(H,40,41)(H2,42,43,45).

What are the key properties of 1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 759.87 g/mol, XLogP of 9.39, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 141485591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).