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

C46H59FN8O4 — CID 163269375

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

3-[5-fluoro-7-[1-[9-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]nonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163269375) has the molecular formula C46H59FN8O4 and a molecular weight of 807.03 g/mol. Its IUPAC name is 3-[5-fluoro-7-[1-[9-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]nonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-7-[1-[9-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]nonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 163269375
• Molecular Formula: C46H59FN8O4
• Molecular Weight: 807.03 g/mol
• Exact Mass: 806.46
• IUPAC Name: 3-[5-fluoro-7-[1-[9-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]nonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1nn2c(N3CCN(CCO)CC3)cc(CCCCCCCCCN3CCC(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nc2c1-c1ccccc1
• InChI: InChI=1S/C46H59FN8O4/c1-32-43(34-12-8-7-9-13-34)44-48-36(30-42(55(44)50-32)53-24-22-52(23-25-53)26-27-56)14-10-5-3-2-4-6-11-19-51-20-17-33(18-21-51)37-28-35(47)29-38-39(37)31-54(46(38)59)40-15-16-41(57)49-45(40)58/h7-9,12-13,28-30,33,40,56H,2-6,10-11,14-27,31H2,1H3,(H,49,57,58)
• InChIKey: MFEJRZPJQPAFHR-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 126.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.03
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-[5-fluoro-7-[1-[9-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]nonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163269375) is 3-[5-fluoro-7-[1-[9-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]nonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-fluoro-7-[1-[9-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]nonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nn2c(N3CCN(CCO)CC3)cc(CCCCCCCCCN3CCC(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)nc2c1-c1ccccc1.

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

The InChIKey is MFEJRZPJQPAFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59FN8O4/c1-32-43(34-12-8-7-9-13-34)44-48-36(30-42(55(44)50-32)53-24-22-52(23-25-53)26-27-56)14-10-5-3-2-4-6-11-19-51-20-17-33(18-21-51)37-28-35(47)29-38-39(37)31-54(46(38)59)40-15-16-41(57)49-45(40)58/h7-9,12-13,28-30,33,40,56H,2-6,10-11,14-27,31H2,1H3,(H,49,57,58).

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

3-[5-fluoro-7-[1-[9-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]nonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 807.03 g/mol, XLogP of 5.87, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-7-[1-[9-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]nonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163269375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).