1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea

C43H53N11O9 — CID 169161951

About 1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea

1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 169161951) has the molecular formula C43H53N11O9 and a molecular weight of 867.96 g/mol. Its IUPAC name is 1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
• PubChem CID: 169161951
• Molecular Formula: C43H53N11O9
• Molecular Weight: 867.96 g/mol
• Exact Mass: 867.40
• IUPAC Name: 1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea
• SMILES: Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCO2)cnc1NCCOCCOCCOCCC(=O)N1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C43H53N11O9/c1-28-23-30(48-43(59)49-33-26-45-36-8-10-47-54(36)39(33)35-3-2-16-63-35)25-46-40(28)44-11-18-61-20-22-62-21-19-60-17-9-38(56)52-14-12-51(13-15-52)31-4-5-32-29(24-31)27-53(42(32)58)34-6-7-37(55)50-41(34)57/h4-5,8,10,23-26,34-35H,2-3,6-7,9,11-22,27H2,1H3,(H,44,46)(H2,48,49,59)(H,50,55,57)
• InChIKey: UGVNSLMHXUBXQS-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 223.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.96
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The IUPAC name of 1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 169161951) is 1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea.

What is the SMILES notation for 1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The canonical SMILES for 1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CCCO2)cnc1NCCOCCOCCOCCC(=O)N1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?

The InChIKey is UGVNSLMHXUBXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N11O9/c1-28-23-30(48-43(59)49-33-26-45-36-8-10-47-54(36)39(33)35-3-2-16-63-35)25-46-40(28)44-11-18-61-20-22-62-21-19-60-17-9-38(56)52-14-12-51(13-15-52)31-4-5-32-29(24-31)27-53(42(32)58)34-6-7-37(55)50-41(34)57/h4-5,8,10,23-26,34-35H,2-3,6-7,9,11-22,27H2,1H3,(H,44,46)(H2,48,49,59)(H,50,55,57).

What are the key properties of 1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea?

1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 867.96 g/mol, XLogP of 2.89, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[2-[2-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridinyl]-3-[7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 169161951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).