2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide

C25H27N9O3 — CID 146468229

About 2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide

2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide (PubChem CID 146468229) has the molecular formula C25H27N9O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide
• PubChem CID: 146468229
• Molecular Formula: C25H27N9O3
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide
• SMILES: NC(=O)COc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)cc1
• InChI: InChI=1S/C25H27N9O3/c26-22(35)15-37-18-5-3-17(4-6-18)32-10-7-31(8-11-32)9-12-33-16-28-23-20-14-19(21-2-1-13-36-21)30-34(20)25(27)29-24(23)33/h1-6,13-14,16H,7-12,15H2,(H2,26,35)(H2,27,29)
• InChIKey: XIPNBVFZIHEOOF-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 145.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide?

The IUPAC name of 2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide (CID 146468229) is 2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide.

What is the SMILES notation for 2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide?

The canonical SMILES for 2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide is NC(=O)COc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)cc1.

What is the InChIKey of 2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide?

The InChIKey is XIPNBVFZIHEOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O3/c26-22(35)15-37-18-5-3-17(4-6-18)32-10-7-31(8-11-32)9-12-33-16-28-23-20-14-19(21-2-1-13-36-21)30-34(20)25(27)29-24(23)33/h1-6,13-14,16H,7-12,15H2,(H2,26,35)(H2,27,29).

What are the key properties of 2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide?

2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide has a molecular weight of 501.55 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide is sourced from PubChem (CID 146468229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).