4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C40H39N5O2Si — CID 56849183

About 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 56849183) has the molecular formula C40H39N5O2Si and a molecular weight of 649.87 g/mol. Its IUPAC name is 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 56849183
• Molecular Formula: C40H39N5O2Si
• Molecular Weight: 649.87 g/mol
• Exact Mass: 649.29
• IUPAC Name: 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C40H39N5O2Si/c1-29-17-22-33(26-37(29)45-39-42-25-23-36(44-39)32-12-11-24-41-27-32)43-38(46)31-20-18-30(19-21-31)28-47-48(40(2,3)4,34-13-7-5-8-14-34)35-15-9-6-10-16-35/h5-27H,28H2,1-4H3,(H,43,46)(H,42,44,45)
• InChIKey: ASCAYPCPYUGCEV-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.87
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 56849183) is 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is ASCAYPCPYUGCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5O2Si/c1-29-17-22-33(26-37(29)45-39-42-25-23-36(44-39)32-12-11-24-41-27-32)43-38(46)31-20-18-30(19-21-31)28-47-48(40(2,3)4,34-13-7-5-8-14-34)35-15-9-6-10-16-35/h5-27H,28H2,1-4H3,(H,43,46)(H,42,44,45).

What are the key properties of 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 649.87 g/mol, XLogP of 7.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 56849183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).