4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide

C38H51N5O2Si — CID 175963086

About 4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide

4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide (PubChem CID 175963086) has the molecular formula C38H51N5O2Si and a molecular weight of 637.95 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
• PubChem CID: 175963086
• Molecular Formula: C38H51N5O2Si
• Molecular Weight: 637.95 g/mol
• Exact Mass: 637.38
• IUPAC Name: 4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
• SMILES: CC=CN1CCC(c2cn(COCC[Si](C)(C)C)c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)cc4)c23)CC1
• InChI: InChI=1S/C38H51N5O2Si/c1-8-19-42-20-17-29(18-21-42)33-25-43(27-45-22-23-46(5,6)7)36-34(33)35(40-26-41-36)30-11-9-28(10-12-30)24-39-37(44)31-13-15-32(16-14-31)38(2,3)4/h8-16,19,25-26,29H,17-18,20-24,27H2,1-7H3,(H,39,44)
• InChIKey: HTMHLQZABXSAFH-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.95
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide (CID 175963086) is 4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide is CC=CN1CCC(c2cn(COCC[Si](C)(C)C)c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)cc4)c23)CC1.

What is the InChIKey of 4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?

The InChIKey is HTMHLQZABXSAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O2Si/c1-8-19-42-20-17-29(18-21-42)33-25-43(27-45-22-23-46(5,6)7)36-34(33)35(40-26-41-36)30-11-9-28(10-12-30)24-39-37(44)31-13-15-32(16-14-31)38(2,3)4/h8-16,19,25-26,29H,17-18,20-24,27H2,1-7H3,(H,39,44).

What are the key properties of 4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide?

4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide has a molecular weight of 637.95 g/mol, XLogP of 8.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[[4-[5-(1-prop-1-enylpiperidin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 175963086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).