N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide

C26H28N8O4 — CID 68639119

About N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide

N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide (PubChem CID 68639119) has the molecular formula C26H28N8O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide
• PubChem CID: 68639119
• Molecular Formula: C26H28N8O4
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.22
• IUPAC Name: N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide
• SMILES: CC(=O)NCCNC(=O)c1ccc(Cn2nnc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)cc1
• InChI: InChI=1S/C26H28N8O4/c1-17(35)27-9-10-28-26(37)19-7-5-18(6-8-19)16-34-25-22(31-32-34)24(33-11-13-38-14-12-33)29-23(30-25)20-3-2-4-21(36)15-20/h2-8,15,36H,9-14,16H2,1H3,(H,27,35)(H,28,37)
• InChIKey: BIOCYQVJTLZDRD-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 147.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide?

The IUPAC name of N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide (CID 68639119) is N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide.

What is the SMILES notation for N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide?

The canonical SMILES for N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide is CC(=O)NCCNC(=O)c1ccc(Cn2nnc3c(N4CCOCC4)nc(-c4cccc(O)c4)nc32)cc1.

What is the InChIKey of N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide?

The InChIKey is BIOCYQVJTLZDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O4/c1-17(35)27-9-10-28-26(37)19-7-5-18(6-8-19)16-34-25-22(31-32-34)24(33-11-13-38-14-12-33)29-23(30-25)20-3-2-4-21(36)15-20/h2-8,15,36H,9-14,16H2,1H3,(H,27,35)(H,28,37).

What are the key properties of N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide?

N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide has a molecular weight of 516.56 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-acetamidoethyl)-4-[[5-(3-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzamide is sourced from PubChem (CID 68639119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).