N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide

C47H50N10O5 — CID 170948982

About N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide

N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide (PubChem CID 170948982) has the molecular formula C47H50N10O5 and a molecular weight of 834.98 g/mol. Its IUPAC name is N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide
• PubChem CID: 170948982
• Molecular Formula: C47H50N10O5
• Molecular Weight: 834.98 g/mol
• Exact Mass: 834.40
• IUPAC Name: N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(N4CCC(CN5CCC(c6ccc(Nc7ncnc8c7ncn8C7CC(NC(=O)Cc8ccccc8)C7)cc6)CC5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C47H50N10O5/c58-39-14-13-38(45(60)53-39)57-46(61)36-7-4-8-37(41(36)47(57)62)55-21-15-30(16-22-55)26-54-19-17-32(18-20-54)31-9-11-33(12-10-31)52-43-42-44(49-27-48-43)56(28-50-42)35-24-34(25-35)51-40(59)23-29-5-2-1-3-6-29/h1-12,27-28,30,32,34-35,38H,13-26H2,(H,51,59)(H,48,49,52)(H,53,58,60)
• InChIKey: RUNLZVYUXKBCLR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 174.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.98
LogP ≤ 5	5.13
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 N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

The IUPAC name of N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide (CID 170948982) is N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide.

What is the SMILES notation for N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

The canonical SMILES for N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide is O=C1CCC(N2C(=O)c3cccc(N4CCC(CN5CCC(c6ccc(Nc7ncnc8c7ncn8C7CC(NC(=O)Cc8ccccc8)C7)cc6)CC5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

The InChIKey is RUNLZVYUXKBCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N10O5/c58-39-14-13-38(45(60)53-39)57-46(61)36-7-4-8-37(41(36)47(57)62)55-21-15-30(16-22-55)26-54-19-17-32(18-20-54)31-9-11-33(12-10-31)52-43-42-44(49-27-48-43)56(28-50-42)35-24-34(25-35)51-40(59)23-29-5-2-1-3-6-29/h1-12,27-28,30,32,34-35,38H,13-26H2,(H,51,59)(H,48,49,52)(H,53,58,60).

What are the key properties of N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide has a molecular weight of 834.98 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide is sourced from PubChem (CID 170948982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).