N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide

C27H31N5O4Si — CID 164539092

About N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide

N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide (PubChem CID 164539092) has the molecular formula C27H31N5O4Si and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide
• PubChem CID: 164539092
• Molecular Formula: C27H31N5O4Si
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.21
• IUPAC Name: N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide
• SMILES: Cc1ncnc2c1cc(-c1ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc1)n2COCC[Si](C)(C)C
• InChI: InChI=1S/C27H31N5O4Si/c1-19-24-16-25(31(27(24)29-17-28-19)18-36-13-14-37(2,3)4)21-7-9-22(10-8-21)30-26(33)15-20-5-11-23(12-6-20)32(34)35/h5-12,16-17H,13-15,18H2,1-4H3,(H,30,33)
• InChIKey: YCXRKOPCIDEEQE-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide?

The IUPAC name of N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide (CID 164539092) is N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide.

What is the SMILES notation for N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide?

The canonical SMILES for N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide is Cc1ncnc2c1cc(-c1ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc1)n2COCC[Si](C)(C)C.

What is the InChIKey of N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide?

The InChIKey is YCXRKOPCIDEEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4Si/c1-19-24-16-25(31(27(24)29-17-28-19)18-36-13-14-37(2,3)4)21-7-9-22(10-8-21)30-26(33)15-20-5-11-23(12-6-20)32(34)35/h5-12,16-17H,13-15,18H2,1-4H3,(H,30,33).

What are the key properties of N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide?

N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 517.66 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 164539092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).