acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone

C50H70N10O6Si2 — CID 123761966

About acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone

acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 123761966) has the molecular formula C50H70N10O6Si2 and a molecular weight of 963.35 g/mol. Its IUPAC name is acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 123761966
• Molecular Formula: C50H70N10O6Si2
• Molecular Weight: 963.35 g/mol
• Exact Mass: 962.50
• IUPAC Name: acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CC[C@@H](Cc2ncccc2-c2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1.CC(=O)OC(C)=O.C[Si](C)(C)CCOCn1ccc2nc(-c3cccnc3C[C@@H]3CCNC3)cnc21
• InChI: InChI=1S/C24H33N5O2Si.C22H31N5OSi.C4H6O3/c1-18(30)28-10-7-19(16-28)14-22-20(6-5-9-25-22)23-15-26-24-21(27-23)8-11-29(24)17-31-12-13-32(2,3)4;1-29(2,3)12-11-28-16-27-10-7-19-22(27)25-15-21(26-19)18-5-4-8-24-20(18)13-17-6-9-23-14-17;1-3(5)7-4(2)6/h5-6,8-9,11,15,19H,7,10,12-14,16-17H2,1-4H3;4-5,7-8,10,15,17,23H,6,9,11-14,16H2,1-3H3;1-2H3/t19-;17-;/m00./s1
• InChIKey: NKGLQEYZIGJPOH-CJCXVOEWSA-N
• XLogP: 8.27
• TPSA: 181.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.35
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone (CID 123761966) is acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](Cc2ncccc2-c2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1.CC(=O)OC(C)=O.C[Si](C)(C)CCOCn1ccc2nc(-c3cccnc3C[C@@H]3CCNC3)cnc21.

What is the InChIKey of acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone?

The InChIKey is NKGLQEYZIGJPOH-CJCXVOEWSA-N. The full InChI is InChI=1S/C24H33N5O2Si.C22H31N5OSi.C4H6O3/c1-18(30)28-10-7-19(16-28)14-22-20(6-5-9-25-22)23-15-26-24-21(27-23)8-11-29(24)17-31-12-13-32(2,3)4;1-29(2,3)12-11-28-16-27-10-7-19-22(27)25-15-21(26-19)18-5-4-8-24-20(18)13-17-6-9-23-14-17;1-3(5)7-4(2)6/h5-6,8-9,11,15,19H,7,10,12-14,16-17H2,1-4H3;4-5,7-8,10,15,17,23H,6,9,11-14,16H2,1-3H3;1-2H3/t19-;17-;/m00./s1.

What are the key properties of acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone?

acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 963.35 g/mol, XLogP of 8.27, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;trimethyl-[2-[[2-[2-[[(3S)-pyrrolidin-3-yl]methyl]-3-pyridinyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl]silane;1-[(3S)-3-[[3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 123761966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).