2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C28H41N5O2Si — CID 163921603

About 2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 163921603) has the molecular formula C28H41N5O2Si and a molecular weight of 507.76 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
• PubChem CID: 163921603
• Molecular Formula: C28H41N5O2Si
• Molecular Weight: 507.76 g/mol
• Exact Mass: 507.30
• IUPAC Name: 2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
• SMILES: CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3ccc(CN4CCNCC4)cc3)nc12
• InChI: InChI=1S/C28H41N5O2Si/c1-28(2,3)26(34)23-19-33(20-35-15-16-36(4,5)6)27-25(23)31-24(17-30-27)22-9-7-21(8-10-22)18-32-13-11-29-12-14-32/h7-10,17,19,29H,11-16,18,20H2,1-6H3
• InChIKey: RAWHMAAYCLQJJA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.76
LogP ≤ 5	5.04
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'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

The IUPAC name of 2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 163921603) is 2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

What is the SMILES notation for 2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

The canonical SMILES for 2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3ccc(CN4CCNCC4)cc3)nc12.

What is the InChIKey of 2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

The InChIKey is RAWHMAAYCLQJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O2Si/c1-28(2,3)26(34)23-19-33(20-35-15-16-36(4,5)6)27-25(23)31-24(17-30-27)22-9-7-21(8-10-22)18-32-13-11-29-12-14-32/h7-10,17,19,29H,11-16,18,20H2,1-6H3.

What are the key properties of 2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 507.76 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 163921603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).