N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide

C35H40FN5O2Si — CID 175963087

About N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide

N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide (PubChem CID 175963087) has the molecular formula C35H40FN5O2Si and a molecular weight of 609.82 g/mol. Its IUPAC name is N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide
• PubChem CID: 175963087
• Molecular Formula: C35H40FN5O2Si
• Molecular Weight: 609.82 g/mol
• Exact Mass: 609.29
• IUPAC Name: N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide
• SMILES: CC#CCN1CC=C(c2cn(COCC[Si](C)(C)C)c3ncnc(-c4ccc(CNC(=O)c5ccccc5)c(F)c4)c23)CC1
• InChI: InChI=1S/C35H40FN5O2Si/c1-5-6-16-40-17-14-26(15-18-40)30-23-41(25-43-19-20-44(2,3)4)34-32(30)33(38-24-39-34)28-12-13-29(31(36)21-28)22-37-35(42)27-10-8-7-9-11-27/h7-14,21,23-24H,15-20,22,25H2,1-4H3,(H,37,42)
• InChIKey: MMFZHYVLUSVXSW-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.82
LogP ≤ 5	6.59
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide?

The IUPAC name of N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide (CID 175963087) is N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide.

What is the SMILES notation for N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide?

The canonical SMILES for N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide is CC#CCN1CC=C(c2cn(COCC[Si](C)(C)C)c3ncnc(-c4ccc(CNC(=O)c5ccccc5)c(F)c4)c23)CC1.

What is the InChIKey of N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide?

The InChIKey is MMFZHYVLUSVXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O2Si/c1-5-6-16-40-17-14-26(15-18-40)30-23-41(25-43-19-20-44(2,3)4)34-32(30)33(38-24-39-34)28-12-13-29(31(36)21-28)22-37-35(42)27-10-8-7-9-11-27/h7-14,21,23-24H,15-20,22,25H2,1-4H3,(H,37,42).

What are the key properties of N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide?

N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide has a molecular weight of 609.82 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(1-but-2-ynyl-3,6-dihydro-2H-pyridin-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide is sourced from PubChem (CID 175963087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).