methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate

C24H22N7O4P — CID 175621530

About methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate

methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate (PubChem CID 175621530) has the molecular formula C24H22N7O4P and a molecular weight of 503.46 g/mol. Its IUPAC name is methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate
• PubChem CID: 175621530
• Molecular Formula: C24H22N7O4P
• Molecular Weight: 503.46 g/mol
• Exact Mass: 503.15
• IUPAC Name: methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate
• SMILES: COC(=O)COP(C)(=O)c1ccc(Nc2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1
• InChI: InChI=1S/C24H22N7O4P/c1-34-22(32)15-35-36(2,33)19-8-6-18(7-9-19)27-21-13-26-23-24(28-21)31(30-29-23)14-16-5-10-20-17(12-16)4-3-11-25-20/h3-13H,14-15H2,1-2H3,(H,27,28)
• InChIKey: QNPHQYMLVRMSCF-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate?

The IUPAC name of methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate (CID 175621530) is methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate.

What is the SMILES notation for methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate?

The canonical SMILES for methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate is COC(=O)COP(C)(=O)c1ccc(Nc2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1.

What is the InChIKey of methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate?

The InChIKey is QNPHQYMLVRMSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N7O4P/c1-34-22(32)15-35-36(2,33)19-8-6-18(7-9-19)27-21-13-26-23-24(28-21)31(30-29-23)14-16-5-10-20-17(12-16)4-3-11-25-20/h3-13H,14-15H2,1-2H3,(H,27,28).

What are the key properties of methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate?

methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate has a molecular weight of 503.46 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[methyl-[4-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]phenyl]phosphoryl]oxyacetate is sourced from PubChem (CID 175621530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).