4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde

C27H33FN6O3 — CID 122667919

About 4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde

4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde (PubChem CID 122667919) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde
• PubChem CID: 122667919
• Molecular Formula: C27H33FN6O3
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.26
• IUPAC Name: 4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde
• SMILES: Nc1nc(F)nc2c1nc(Cc1cc3c(cc1C1CCCC1)OCCO3)n2CCC1CCN(C=O)CC1
• InChI: InChI=1S/C27H33FN6O3/c28-27-31-25(29)24-26(32-27)34(10-7-17-5-8-33(16-35)9-6-17)23(30-24)14-19-13-21-22(37-12-11-36-21)15-20(19)18-3-1-2-4-18/h13,15-18H,1-12,14H2,(H2,29,31,32)
• InChIKey: FIRLBCFBSCGAEH-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde (CID 122667919) is 4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1C1CCCC1)OCCO3)n2CCC1CCN(C=O)CC1.

What is the InChIKey of 4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde?

The InChIKey is FIRLBCFBSCGAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c28-27-31-25(29)24-26(32-27)34(10-7-17-5-8-33(16-35)9-6-17)23(30-24)14-19-13-21-22(37-12-11-36-21)15-20(19)18-3-1-2-4-18/h13,15-18H,1-12,14H2,(H2,29,31,32).

What are the key properties of 4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde?

4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde has a molecular weight of 508.60 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 122667919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).