6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one

C26H32N8O4 — CID 154702417

About 6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702417) has the molecular formula C26H32N8O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

• Compound Name: 6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
• PubChem CID: 154702417
• Molecular Formula: C26H32N8O4
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.25
• IUPAC Name: 6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNC5CCOCC5)nc4)nc3)c2n1
• InChI: InChI=1S/C26H32N8O4/c1-2-3-10-37-25-32-23(27)22-24(33-25)34(26(35)31-22)16-17-4-7-21(30-13-17)38-20-6-5-19(29-15-20)14-28-18-8-11-36-12-9-18/h4-7,13,15,18,28H,2-3,8-12,14,16H2,1H3,(H,31,35)(H2,27,32,33)
• InChIKey: KEEGYGJGXDTPLU-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 155.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?

The IUPAC name of 6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702417) is 6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.

What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?

The canonical SMILES for 6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNC5CCOCC5)nc4)nc3)c2n1.

What is the InChIKey of 6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?

The InChIKey is KEEGYGJGXDTPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O4/c1-2-3-10-37-25-32-23(27)22-24(33-25)34(26(35)31-22)16-17-4-7-21(30-13-17)38-20-6-5-19(29-15-20)14-28-18-8-11-36-12-9-18/h4-7,13,15,18,28H,2-3,8-12,14,16H2,1H3,(H,31,35)(H2,27,32,33).

What are the key properties of 6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?

6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 520.59 g/mol, XLogP of 2.78, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-butoxy-9-[[6-[[6-[(oxan-4-ylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).