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

C35H36N6O7S — CID 57164630

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

3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4-methoxyphenyl)propanamide (PubChem CID 57164630) has the molecular formula C35H36N6O7S and a molecular weight of 684.78 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)propanamide.

Molecular Properties

• Compound Name: 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4-methoxyphenyl)propanamide
• PubChem CID: 57164630
• Molecular Formula: C35H36N6O7S
• Molecular Weight: 684.78 g/mol
• Exact Mass: 684.24
• IUPAC Name: 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(NC(=O)CCOc2nc(-c3ncccn3)nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2Oc2ccccc2OC)cc1
• InChI: InChI=1S/C35H36N6O7S/c1-35(2,3)23-11-17-26(18-12-23)49(43,44)41-31-30(48-28-10-7-6-9-27(28)46-5)34(40-33(39-31)32-36-20-8-21-37-32)47-22-19-29(42)38-24-13-15-25(45-4)16-14-24/h6-18,20-21H,19,22H2,1-5H3,(H,38,42)(H,39,40,41)
• InChIKey: QBHUYEYIFMFWFV-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 163.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.78
LogP ≤ 5	6.25
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)propanamide?

The IUPAC name of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4-methoxyphenyl)propanamide (CID 57164630) is 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4-methoxyphenyl)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)propanamide?

The canonical SMILES for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=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)propanamide?

The InChIKey is QBHUYEYIFMFWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O7S/c1-35(2,3)23-11-17-26(18-12-23)49(43,44)41-31-30(48-28-10-7-6-9-27(28)46-5)34(40-33(39-31)32-36-20-8-21-37-32)47-22-19-29(42)38-24-13-15-25(45-4)16-14-24/h6-18,20-21H,19,22H2,1-5H3,(H,38,42)(H,39,40,41).

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)propanamide?

3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4-methoxyphenyl)propanamide has a molecular weight of 684.78 g/mol, XLogP of 6.25, 13 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)propanamide is sourced from PubChem (CID 57164630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).