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

C30H31BrClN5O2Si — CID 90271477

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

5-[2-amino-5-[2-(4-bromophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (PubChem CID 90271477) has the molecular formula C30H31BrClN5O2Si and a molecular weight of 637.05 g/mol. Its IUPAC name is 5-[2-amino-5-[2-(4-bromophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-amino-5-[2-(4-bromophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
• PubChem CID: 90271477
• Molecular Formula: C30H31BrClN5O2Si
• Molecular Weight: 637.05 g/mol
• Exact Mass: 635.11
• IUPAC Name: 5-[2-amino-5-[2-(4-bromophenyl)ethynyl]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#Cc2ccc(Br)cc2)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C30H31BrClN5O2Si/c1-19-5-12-23(32)15-24(19)28-25(29(33)38)16-26(37(28)18-39-13-14-40(2,3)4)27-21(17-35-30(34)36-27)9-6-20-7-10-22(31)11-8-20/h5,7-8,10-12,15-17H,13-14,18H2,1-4H3,(H2,33,38)(H2,34,35,36)
• InChIKey: WYGJEGAJIXXDDQ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 109.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.05
LogP ≤ 5	6.73
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-(4-bromophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

The IUPAC name of 5-[2-amino-5-[2-(4-bromophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (CID 90271477) is 5-[2-amino-5-[2-(4-bromophenyl)ethynyl]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-(4-bromophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

The canonical SMILES for 5-[2-amino-5-[2-(4-bromophenyl)ethynyl]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#Cc2ccc(Br)cc2)n1COCC[Si](C)(C)C.

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

The InChIKey is WYGJEGAJIXXDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrClN5O2Si/c1-19-5-12-23(32)15-24(19)28-25(29(33)38)16-26(37(28)18-39-13-14-40(2,3)4)27-21(17-35-30(34)36-27)9-6-20-7-10-22(31)11-8-20/h5,7-8,10-12,15-17H,13-14,18H2,1-4H3,(H2,33,38)(H2,34,35,36).

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

5-[2-amino-5-[2-(4-bromophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide has a molecular weight of 637.05 g/mol, XLogP of 6.73, 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-(4-bromophenyl)ethynyl]pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 90271477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).