4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one

C22H37N5O2 — CID 58082097

About 4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58082097) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58082097
• Molecular Formula: C22H37N5O2
• Molecular Weight: 403.57 g/mol
• Exact Mass: 403.29
• IUPAC Name: 4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CCCCOc1nc(N)c2c(n1)N(CCCCCCN1CCCCCC1)C(=O)C2
• InChI: InChI=1S/C22H37N5O2/c1-2-3-16-29-22-24-20(23)18-17-19(28)27(21(18)25-22)15-11-7-6-10-14-26-12-8-4-5-9-13-26/h2-17H2,1H3,(H2,23,24,25)
• InChIKey: GVKPFTIVCIHNGA-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.57
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58082097) is 4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(CCCCCCN1CCCCCC1)C(=O)C2.

What is the InChIKey of 4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is GVKPFTIVCIHNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-2-3-16-29-22-24-20(23)18-17-19(28)27(21(18)25-22)15-11-7-6-10-14-26-12-8-4-5-9-13-26/h2-17H2,1H3,(H2,23,24,25).

What are the key properties of 4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 403.57 g/mol, XLogP of 3.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[6-(azepan-1-yl)hexyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58082097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).