1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C38H48N6O7S — CID 70033065

About 1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 70033065) has the molecular formula C38H48N6O7S and a molecular weight of 732.90 g/mol. Its IUPAC name is 1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• PubChem CID: 70033065
• Molecular Formula: C38H48N6O7S
• Molecular Weight: 732.90 g/mol
• Exact Mass: 732.33
• IUPAC Name: 1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• SMILES: COCCN(C(C)=O)N(c1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1OC)S(C)(=O)=O
• InChI: InChI=1S/C38H48N6O7S/c1-26(45)43(18-19-49-5)44(52(7,47)48)35-23-28(38(2,3)4)22-34(36(35)50-6)41-37(46)40-33-15-14-30(31-10-8-9-11-32(31)33)27-12-13-29(39-24-27)25-42-16-20-51-21-17-42/h8-15,22-24H,16-21,25H2,1-7H3,(H2,40,41,46)
• InChIKey: NXJCQYHYAQXDDR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 142.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.90
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 70033065) is 1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is COCCN(C(C)=O)N(c1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1OC)S(C)(=O)=O.

What is the InChIKey of 1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The InChIKey is NXJCQYHYAQXDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O7S/c1-26(45)43(18-19-49-5)44(52(7,47)48)35-23-28(38(2,3)4)22-34(36(35)50-6)41-37(46)40-33-15-14-30(31-10-8-9-11-32(31)33)27-12-13-29(39-24-27)25-42-16-20-51-21-17-42/h8-15,22-24H,16-21,25H2,1-7H3,(H2,40,41,46).

What are the key properties of 1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 732.90 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[acetyl(2-methoxyethyl)amino]-methylsulfonylamino]-5-tert-butyl-2-methoxyphenyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 70033065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).