1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

C26H32N6O4Si — CID 86642313

About 1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea

1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (PubChem CID 86642313) has the molecular formula C26H32N6O4Si and a molecular weight of 520.67 g/mol. Its IUPAC name is 1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
• PubChem CID: 86642313
• Molecular Formula: C26H32N6O4Si
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.23
• IUPAC Name: 1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
• SMILES: C[Si](C)(C)CCOCn1ccc2nc(NC(=O)N[C@H]3CC[C@H](N4C(=O)c5ccccc5C4=O)C3)cnc21
• InChI: InChI=1S/C26H32N6O4Si/c1-37(2,3)13-12-36-16-31-11-10-21-23(31)27-15-22(29-21)30-26(35)28-17-8-9-18(14-17)32-24(33)19-6-4-5-7-20(19)25(32)34/h4-7,10-11,15,17-18H,8-9,12-14,16H2,1-3H3,(H2,28,29,30,35)/t17-,18-/m0/s1
• InChIKey: LVKJDIKEJPVBNG-ROUUACIJSA-N
• XLogP: 4.08
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

The IUPAC name of 1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea (CID 86642313) is 1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea.

What is the SMILES notation for 1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

The canonical SMILES for 1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is C[Si](C)(C)CCOCn1ccc2nc(NC(=O)N[C@H]3CC[C@H](N4C(=O)c5ccccc5C4=O)C3)cnc21.

What is the InChIKey of 1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

The InChIKey is LVKJDIKEJPVBNG-ROUUACIJSA-N. The full InChI is InChI=1S/C26H32N6O4Si/c1-37(2,3)13-12-36-16-31-11-10-21-23(31)27-15-22(29-21)30-26(35)28-17-8-9-18(14-17)32-24(33)19-6-4-5-7-20(19)25(32)34/h4-7,10-11,15,17-18H,8-9,12-14,16H2,1-3H3,(H2,28,29,30,35)/t17-,18-/m0/s1.

What are the key properties of 1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea?

1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea has a molecular weight of 520.67 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea is sourced from PubChem (CID 86642313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).