N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide

C49H55N9O5 — CID 170948918

About N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide

N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide (PubChem CID 170948918) has the molecular formula C49H55N9O5 and a molecular weight of 850.04 g/mol. Its IUPAC name is N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide
• PubChem CID: 170948918
• Molecular Formula: C49H55N9O5
• Molecular Weight: 850.04 g/mol
• Exact Mass: 849.43
• IUPAC Name: N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide
• SMILES: O=C1CCC(c2ccc(OCC(=O)N3CCC4(CC3)CC(N3CCC(c5ccc(Nc6ncnc7c6ncn7C6CC(NC(=O)Cc7ccccc7)C6)cc5)CC3)C4)cc2)C(=O)N1
• InChI: InChI=1S/C49H55N9O5/c59-42-15-14-41(48(62)55-42)35-8-12-40(13-9-35)63-29-44(61)57-22-18-49(19-23-57)27-39(28-49)56-20-16-34(17-21-56)33-6-10-36(11-7-33)54-46-45-47(51-30-50-46)58(31-52-45)38-25-37(26-38)53-43(60)24-32-4-2-1-3-5-32/h1-13,30-31,34,37-39,41H,14-29H2,(H,53,60)(H,50,51,54)(H,55,59,62)
• InChIKey: JIJWYNYKWNZTCW-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 163.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.04
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

The IUPAC name of N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide (CID 170948918) is N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide.

What is the SMILES notation for N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

The canonical SMILES for N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide is O=C1CCC(c2ccc(OCC(=O)N3CCC4(CC3)CC(N3CCC(c5ccc(Nc6ncnc7c6ncn7C6CC(NC(=O)Cc7ccccc7)C6)cc5)CC3)C4)cc2)C(=O)N1.

What is the InChIKey of N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

The InChIKey is JIJWYNYKWNZTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N9O5/c59-42-15-14-41(48(62)55-42)35-8-12-40(13-9-35)63-29-44(61)57-22-18-49(19-23-57)27-39(28-49)56-20-16-34(17-21-56)33-6-10-36(11-7-33)54-46-45-47(51-30-50-46)58(31-52-45)38-25-37(26-38)53-43(60)24-32-4-2-1-3-5-32/h1-13,30-31,34,37-39,41H,14-29H2,(H,53,60)(H,50,51,54)(H,55,59,62).

What are the key properties of N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide has a molecular weight of 850.04 g/mol, XLogP of 6.18, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-[1-[7-[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide is sourced from PubChem (CID 170948918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).