3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione

C38H39N11O3 — CID 170548024

About 3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170548024) has the molecular formula C38H39N11O3 and a molecular weight of 697.80 g/mol. Its IUPAC name is 3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170548024
• Molecular Formula: C38H39N11O3
• Molecular Weight: 697.80 g/mol
• Exact Mass: 697.32
• IUPAC Name: 3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(Nc4ccnc(NC5CCC(N6CCC(n7cc(-c8cnc9ccccc9n8)cn7)CC6)C5)n4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C38H39N11O3/c50-35-11-10-33(36(51)46-35)48-22-28-27(37(48)52)4-3-7-29(28)44-34-12-15-39-38(45-34)42-24-8-9-26(18-24)47-16-13-25(14-17-47)49-21-23(19-41-49)32-20-40-30-5-1-2-6-31(30)43-32/h1-7,12,15,19-21,24-26,33H,8-11,13-14,16-18,22H2,(H,46,50,51)(H2,39,42,44,45)
• InChIKey: UJAKUSLMIRERHU-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 163.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.80
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170548024) is 3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(Nc4ccnc(NC5CCC(N6CCC(n7cc(-c8cnc9ccccc9n8)cn7)CC6)C5)n4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UJAKUSLMIRERHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N11O3/c50-35-11-10-33(36(51)46-35)48-22-28-27(37(48)52)4-3-7-29(28)44-34-12-15-39-38(45-34)42-24-8-9-26(18-24)47-16-13-25(14-17-47)49-21-23(19-41-49)32-20-40-30-5-1-2-6-31(30)43-32/h1-7,12,15,19-21,24-26,33H,8-11,13-14,16-18,22H2,(H,46,50,51)(H2,39,42,44,45).

What are the key properties of 3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 697.80 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-7-[[2-[[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]cyclopentyl]amino]pyrimidin-4-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170548024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).