[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate

C41H48FN9O3 — CID 138546424

About [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate

[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate (PubChem CID 138546424) has the molecular formula C41H48FN9O3 and a molecular weight of 733.89 g/mol. Its IUPAC name is [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate.

Molecular Properties

• Compound Name: [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate
• PubChem CID: 138546424
• Molecular Formula: C41H48FN9O3
• Molecular Weight: 733.89 g/mol
• Exact Mass: 733.39
• IUPAC Name: [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate
• SMILES: CC(C)n1cnc2c(NCCc3c[nH]c4ccc(OC(=O)CCCCCCCNC(=O)CCCc5ccc(N)cc5)cc34)nc(-c3cncc(F)c3)nc21
• InChI: InChI=1S/C41H48FN9O3/c1-27(2)51-26-48-38-40(49-39(50-41(38)51)30-21-31(42)25-44-23-30)46-20-18-29-24-47-35-17-16-33(22-34(29)35)54-37(53)11-6-4-3-5-7-19-45-36(52)10-8-9-28-12-14-32(43)15-13-28/h12-17,21-27,47H,3-11,18-20,43H2,1-2H3,(H,45,52)(H,46,49,50)
• InChIKey: PVQGOXNNNAKCHK-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 165.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.89
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate?

The IUPAC name of [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate (CID 138546424) is [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate.

What is the SMILES notation for [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate?

The canonical SMILES for [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate is CC(C)n1cnc2c(NCCc3c[nH]c4ccc(OC(=O)CCCCCCCNC(=O)CCCc5ccc(N)cc5)cc34)nc(-c3cncc(F)c3)nc21.

What is the InChIKey of [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate?

The InChIKey is PVQGOXNNNAKCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN9O3/c1-27(2)51-26-48-38-40(49-39(50-41(38)51)30-21-31(42)25-44-23-30)46-20-18-29-24-47-35-17-16-33(22-34(29)35)54-37(53)11-6-4-3-5-7-19-45-36(52)10-8-9-28-12-14-32(43)15-13-28/h12-17,21-27,47H,3-11,18-20,43H2,1-2H3,(H,45,52)(H,46,49,50).

What are the key properties of [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate?

[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate has a molecular weight of 733.89 g/mol, XLogP of 7.71, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate is sourced from PubChem (CID 138546424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).