5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide

C30H32ClN5O2Si — CID 71239559

About 5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide

5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (PubChem CID 71239559) has the molecular formula C30H32ClN5O2Si and a molecular weight of 558.16 g/mol. Its IUPAC name is 5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
• PubChem CID: 71239559
• Molecular Formula: C30H32ClN5O2Si
• Molecular Weight: 558.16 g/mol
• Exact Mass: 557.20
• IUPAC Name: 5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
• SMILES: Cc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2nc(N)ncc2C#Cc2ccccc2)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C30H32ClN5O2Si/c1-20-10-13-23(31)16-24(20)28-25(29(32)37)17-26(36(28)19-38-14-15-39(2,3)4)27-22(18-34-30(33)35-27)12-11-21-8-6-5-7-9-21/h5-10,13,16-18H,14-15,19H2,1-4H3,(H2,32,37)(H2,33,34,35)
• InChIKey: LBNJXLZNUPHGBU-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 109.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.16
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
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 5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

The IUPAC name of 5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (CID 71239559) is 5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

The canonical SMILES for 5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is Cc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2nc(N)ncc2C#Cc2ccccc2)n1COCC[Si](C)(C)C.

What is the InChIKey of 5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

The InChIKey is LBNJXLZNUPHGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O2Si/c1-20-10-13-23(31)16-24(20)28-25(29(32)37)17-26(36(28)19-38-14-15-39(2,3)4)27-22(18-34-30(33)35-27)12-11-21-8-6-5-7-9-21/h5-10,13,16-18H,14-15,19H2,1-4H3,(H2,32,37)(H2,33,34,35).

What are the key properties of 5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide has a molecular weight of 558.16 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-(2-phenylethynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 71239559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).