1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one

C27H38N8O6 — CID 158542775

About 1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one

1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one (PubChem CID 158542775) has the molecular formula C27H38N8O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is 1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one.

Molecular Properties

• Compound Name: 1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one
• PubChem CID: 158542775
• Molecular Formula: C27H38N8O6
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.29
• IUPAC Name: 1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one
• SMILES: COc1nc(NCCCCCCCC(=O)COc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)nc(OC)n1
• InChI: InChI=1S/C27H38N8O6/c1-37-20-13-17(12-18-15-31-24(29)32-23(18)28)14-21(38-2)22(20)41-16-19(36)10-8-6-5-7-9-11-30-25-33-26(39-3)35-27(34-25)40-4/h13-15H,5-12,16H2,1-4H3,(H4,28,29,31,32)(H,30,33,34,35)
• InChIKey: JRKLBQLYOLZWSH-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 191.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one?

The IUPAC name of 1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one (CID 158542775) is 1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one.

What is the SMILES notation for 1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one?

The canonical SMILES for 1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one is COc1nc(NCCCCCCCC(=O)COc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)nc(OC)n1.

What is the InChIKey of 1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one?

The InChIKey is JRKLBQLYOLZWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O6/c1-37-20-13-17(12-18-15-31-24(29)32-23(18)28)14-21(38-2)22(20)41-16-19(36)10-8-6-5-7-9-11-30-25-33-26(39-3)35-27(34-25)40-4/h13-15H,5-12,16H2,1-4H3,(H4,28,29,31,32)(H,30,33,34,35).

What are the key properties of 1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one?

1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one has a molecular weight of 570.65 g/mol, XLogP of 2.85, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one is sourced from PubChem (CID 158542775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).