5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide

C34H38N8O4 — CID 159621292

About 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide

5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide (PubChem CID 159621292) has the molecular formula C34H38N8O4 and a molecular weight of 622.73 g/mol. Its IUPAC name is 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide.

Molecular Properties

• Compound Name: 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide
• PubChem CID: 159621292
• Molecular Formula: C34H38N8O4
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.30
• IUPAC Name: 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide
• SMILES: O=C(CCCC(=O)N1CCN(c2ccc(Nc3nc(-c4ccc5c(c4)CN=C5)cn4ccnc34)cc2)CC1)NOC1CCCCO1
• InChI: InChI=1S/C34H38N8O4/c43-30(39-46-32-6-1-2-19-45-32)4-3-5-31(44)41-17-15-40(16-18-41)28-11-9-27(10-12-28)37-33-34-36-13-14-42(34)23-29(38-33)24-7-8-25-21-35-22-26(25)20-24/h7-14,20-21,23,32H,1-6,15-19,22H2,(H,37,38)(H,39,43)
• InChIKey: FZYYTRPLAHNTGV-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 125.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide?

The IUPAC name of 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide (CID 159621292) is 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide.

What is the SMILES notation for 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide?

The canonical SMILES for 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide is O=C(CCCC(=O)N1CCN(c2ccc(Nc3nc(-c4ccc5c(c4)CN=C5)cn4ccnc34)cc2)CC1)NOC1CCCCO1.

What is the InChIKey of 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide?

The InChIKey is FZYYTRPLAHNTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O4/c43-30(39-46-32-6-1-2-19-45-32)4-3-5-31(44)41-17-15-40(16-18-41)28-11-9-27(10-12-28)37-33-34-36-13-14-42(34)23-29(38-33)24-7-8-25-21-35-22-26(25)20-24/h7-14,20-21,23,32H,1-6,15-19,22H2,(H,37,38)(H,39,43).

What are the key properties of 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide?

5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide has a molecular weight of 622.73 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-N-(oxan-2-yloxy)-5-oxopentanamide is sourced from PubChem (CID 159621292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).