3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide

C36H38N6O7S — CID 18327443

About 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide

3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 18327443) has the molecular formula C36H38N6O7S and a molecular weight of 698.80 g/mol. Its IUPAC name is 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide
• PubChem CID: 18327443
• Molecular Formula: C36H38N6O7S
• Molecular Weight: 698.80 g/mol
• Exact Mass: 698.25
• IUPAC Name: 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide
• SMILES: COc1ccc(CNC(=O)CCOc2nc(-c3ncccn3)nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2Oc2ccccc2OC)cc1
• InChI: InChI=1S/C36H38N6O7S/c1-36(2,3)25-13-17-27(18-14-25)50(44,45)42-32-31(49-29-10-7-6-9-28(29)47-5)35(41-34(40-32)33-37-20-8-21-38-33)48-22-19-30(43)39-23-24-11-15-26(46-4)16-12-24/h6-18,20-21H,19,22-23H2,1-5H3,(H,39,43)(H,40,41,42)
• InChIKey: WQCAVQDQFIIFCF-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 163.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.80
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide?

The IUPAC name of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide (CID 18327443) is 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide?

The canonical SMILES for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCOc2nc(-c3ncccn3)nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2Oc2ccccc2OC)cc1.

What is the InChIKey of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide?

The InChIKey is WQCAVQDQFIIFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O7S/c1-36(2,3)25-13-17-27(18-14-25)50(44,45)42-32-31(49-29-10-7-6-9-28(29)47-5)35(41-34(40-32)33-37-20-8-21-38-33)48-22-19-30(43)39-23-24-11-15-26(46-4)16-12-24/h6-18,20-21H,19,22-23H2,1-5H3,(H,39,43)(H,40,41,42).

What are the key properties of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide?

3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 698.80 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 18327443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).