6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one

C25H32N8O4S — CID 154702440

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

6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702440) has the molecular formula C25H32N8O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

• Compound Name: 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
• PubChem CID: 154702440
• Molecular Formula: C25H32N8O4S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.23
• IUPAC Name: 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CNCCS(C)(=O)=O)cc4)nc3)c2n1
• InChI: InChI=1S/C25H32N8O4S/c1-3-4-12-37-24-31-22(26)21-23(32-24)33(25(34)30-21)16-18-7-10-20(28-15-18)29-19-8-5-17(6-9-19)14-27-11-13-38(2,35)36/h5-10,15,27H,3-4,11-14,16H2,1-2H3,(H,28,29)(H,30,34)(H2,26,31,32)
• InChIKey: AXSXBHMCCXIUDY-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 169.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
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-[4-[(2-methylsulfonylethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?

The IUPAC name of 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702440) is 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one.

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

The canonical SMILES for 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CNCCS(C)(=O)=O)cc4)nc3)c2n1.

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

The InChIKey is AXSXBHMCCXIUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O4S/c1-3-4-12-37-24-31-22(26)21-23(32-24)33(25(34)30-21)16-18-7-10-20(28-15-18)29-19-8-5-17(6-9-19)14-27-11-13-38(2,35)36/h5-10,15,27H,3-4,11-14,16H2,1-2H3,(H,28,29)(H,30,34)(H2,26,31,32).

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

6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 540.65 g/mol, XLogP of 2.20, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).