2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide

C43H46Cl2N10O7 — CID 170948831

About 2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide

2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide (PubChem CID 170948831) has the molecular formula C43H46Cl2N10O7 and a molecular weight of 885.81 g/mol. Its IUPAC name is 2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide
• PubChem CID: 170948831
• Molecular Formula: C43H46Cl2N10O7
• Molecular Weight: 885.81 g/mol
• Exact Mass: 884.29
• IUPAC Name: 2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(OCC(=O)N4CCC(CN5CCC(CNc6ncnc7c6ncn7C6CC(NC(=O)c7c(Cl)cccc7Cl)C6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H46Cl2N10O7/c44-31-2-1-3-32(45)36(31)41(59)50-26-16-27(17-26)54-23-49-37-38(47-22-48-39(37)54)46-19-24-8-12-52(13-9-24)20-25-10-14-53(15-11-25)35(57)21-62-28-4-5-29-30(18-28)43(61)55(42(29)60)33-6-7-34(56)51-40(33)58/h1-5,18,22-27,33H,6-17,19-21H2,(H,50,59)(H,46,47,48)(H,51,56,58)
• InChIKey: XCUNDVHOVNBFBW-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 201.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.81
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide?

The IUPAC name of 2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide (CID 170948831) is 2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide.

What is the SMILES notation for 2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide?

The canonical SMILES for 2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide is O=C1CCC(N2C(=O)c3ccc(OCC(=O)N4CCC(CN5CCC(CNc6ncnc7c6ncn7C6CC(NC(=O)c7c(Cl)cccc7Cl)C6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide?

The InChIKey is XCUNDVHOVNBFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46Cl2N10O7/c44-31-2-1-3-32(45)36(31)41(59)50-26-16-27(17-26)54-23-49-37-38(47-22-48-39(37)54)46-19-24-8-12-52(13-9-24)20-25-10-14-53(15-11-25)35(57)21-62-28-4-5-29-30(18-28)43(61)55(42(29)60)33-6-7-34(56)51-40(33)58/h1-5,18,22-27,33H,6-17,19-21H2,(H,50,59)(H,46,47,48)(H,51,56,58).

What are the key properties of 2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide?

2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide has a molecular weight of 885.81 g/mol, XLogP of 4.11, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[3-[6-[[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]benzamide is sourced from PubChem (CID 170948831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).