3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H45Cl2N7O9 — CID 161138923

About 3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 161138923) has the molecular formula C40H45Cl2N7O9 and a molecular weight of 838.75 g/mol. Its IUPAC name is 3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 161138923
• Molecular Formula: C40H45Cl2N7O9
• Molecular Weight: 838.75 g/mol
• Exact Mass: 837.27
• IUPAC Name: 3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CO[C@@H](C)c1c(CC(=O)Cc2cc(Cl)cnc2OCCCC(=O)CCOCCOCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cnc2cc(Cl)nn12
• InChI: InChI=1S/C40H45Cl2N7O9/c1-24(55-2)37-26(21-44-35-20-34(42)47-49(35)37)19-29(51)18-25-17-27(41)22-45-39(25)58-12-4-5-28(50)10-13-56-15-16-57-14-11-43-32-7-3-6-30-31(32)23-48(40(30)54)33-8-9-36(52)46-38(33)53/h3,6-7,17,20-22,24,33,43H,4-5,8-16,18-19,23H2,1-2H3,(H,46,52,53)/t24-,33?/m0/s1
• InChIKey: UNEDJMPBWJGTCH-PPVAYSNCSA-N
• XLogP: 4.52
• TPSA: 192.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.75
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 161138923) is 3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CO[C@@H](C)c1c(CC(=O)Cc2cc(Cl)cnc2OCCCC(=O)CCOCCOCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cnc2cc(Cl)nn12.

What is the InChIKey of 3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UNEDJMPBWJGTCH-PPVAYSNCSA-N. The full InChI is InChI=1S/C40H45Cl2N7O9/c1-24(55-2)37-26(21-44-35-20-34(42)47-49(35)37)19-29(51)18-25-17-27(41)22-45-39(25)58-12-4-5-28(50)10-13-56-15-16-57-14-11-43-32-7-3-6-30-31(32)23-48(40(30)54)33-8-9-36(52)46-38(33)53/h3,6-7,17,20-22,24,33,43H,4-5,8-16,18-19,23H2,1-2H3,(H,46,52,53)/t24-,33?/m0/s1.

What are the key properties of 3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 838.75 g/mol, XLogP of 4.52, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[2-[6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-3-oxohexoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 161138923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).