3-[7-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C₅₅H₆₄N₈O₅ — CID 163269327

About 3-[7-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163269327) has the molecular formula C₅₅H₆₄N₈O₅ and a molecular weight of 917.17 g/mol. Its IUPAC name is 3-[7-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 163269327
• Molecular Formula: C₅₅H₆₄N₈O₅
• Molecular Weight: 917.17 g/mol
• Exact Mass: 916.50
• IUPAC Name: 3-[7-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCCCCCCCCNCc4ccc(COc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)c3)nc2c1-c1ccccc1
• InChI: InChI=1S/C55H64N8O5/c1-39-52(43-16-9-7-10-17-43)53-57-47(35-51(63(53)59-39)61-30-28-60(29-31-61)32-33-64)44-18-12-15-40(34-44)14-8-5-3-2-4-6-11-27-56-36-41-21-23-42(24-22-41)38-68-49-20-13-19-45-46(49)37-62(55(45)67)48-25-26-50(65)58-54(48)66/h7,9-10,12-13,15-24,34-35,48,56,64H,2-6,8,11,14,25-33,36-38H2,1H3,(H,58,65,66)
• InChIKey: RCULFBCPORPYKW-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 144.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.17
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163269327) is 3-[7-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCCCCCCCCNCc4ccc(COc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)c3)nc2c1-c1ccccc1.

What is the InChIKey of 3-[7-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RCULFBCPORPYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64N8O5/c1-39-52(43-16-9-7-10-17-43)53-57-47(35-51(63(53)59-39)61-30-28-60(29-31-61)32-33-64)44-18-12-15-40(34-44)14-8-5-3-2-4-6-11-27-56-36-41-21-23-42(24-22-41)38-68-49-20-13-19-45-46(49)37-62(55(45)67)48-25-26-50(65)58-54(48)66/h7,9-10,12-13,15-24,34-35,48,56,64H,2-6,8,11,14,25-33,36-38H2,1H3,(H,58,65,66).

What are the key properties of 3-[7-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 917.17 g/mol, XLogP of 7.89, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[[9-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]nonylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163269327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163269327 — identifiers, structure, computed properties (public domain)

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