N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide

C47H50FN11O5 — CID 170948906

About N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide

N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide (PubChem CID 170948906) has the molecular formula C47H50FN11O5 and a molecular weight of 867.99 g/mol. Its IUPAC name is N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide
• PubChem CID: 170948906
• Molecular Formula: C47H50FN11O5
• Molecular Weight: 867.99 g/mol
• Exact Mass: 867.40
• IUPAC Name: N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide
• SMILES: O=C1CCC(N2C(=O)c3cc(F)c(N4CCC(CCN5CCN(c6ccc(Nc7ncnc8c7ncn8C7CC(NC(=O)Cc8ccccc8)C7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H50FN11O5/c48-37-25-35-36(47(64)59(46(35)63)38-10-11-40(60)54-45(38)62)26-39(37)57-16-13-29(14-17-57)12-15-55-18-20-56(21-19-55)33-8-6-31(7-9-33)53-43-42-44(50-27-49-43)58(28-51-42)34-23-32(24-34)52-41(61)22-30-4-2-1-3-5-30/h1-9,25-29,32,34,38H,10-24H2,(H,52,61)(H,49,50,53)(H,54,60,62)
• InChIKey: YFOVBIGAJDSPSE-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 178.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.99
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

The IUPAC name of N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide (CID 170948906) is N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide.

What is the SMILES notation for N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

The canonical SMILES for N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide is O=C1CCC(N2C(=O)c3cc(F)c(N4CCC(CCN5CCN(c6ccc(Nc7ncnc8c7ncn8C7CC(NC(=O)Cc8ccccc8)C7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

The InChIKey is YFOVBIGAJDSPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50FN11O5/c48-37-25-35-36(47(64)59(46(35)63)38-10-11-40(60)54-45(38)62)26-39(37)57-16-13-29(14-17-57)12-15-55-18-20-56(21-19-55)33-8-6-31(7-9-33)53-43-42-44(50-27-49-43)58(28-51-42)34-23-32(24-34)52-41(61)22-30-4-2-1-3-5-30/h1-9,25-29,32,34,38H,10-24H2,(H,52,61)(H,49,50,53)(H,54,60,62).

What are the key properties of N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide has a molecular weight of 867.99 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]anilino]purin-9-yl]cyclobutyl]-2-phenylacetamide is sourced from PubChem (CID 170948906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).