2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine

C26H28FN11O2 — CID 178066031

About 2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine

2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine (PubChem CID 178066031) has the molecular formula C26H28FN11O2 and a molecular weight of 545.58 g/mol. Its IUPAC name is 2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine
• PubChem CID: 178066031
• Molecular Formula: C26H28FN11O2
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.24
• IUPAC Name: 2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine
• SMILES: Cn1cc(-c2ncc(C#Cc3cnc(N4CCN(c5ncncn5)[C@@H](COCCOCCF)C4)nc3)cn2)cn1
• InChI: InChI=1S/C26H28FN11O2/c1-36-15-22(14-35-36)24-29-10-20(11-30-24)2-3-21-12-31-25(32-13-21)37-5-6-38(26-33-18-28-19-34-26)23(16-37)17-40-9-8-39-7-4-27/h10-15,18-19,23H,4-9,16-17H2,1H3/t23-/m1/s1
• InChIKey: ILLDAXHAPHCASH-HSZRJFAPSA-N
• XLogP: 0.95
• TPSA: 132.99 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine?

The IUPAC name of 2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine (CID 178066031) is 2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine is Cn1cc(-c2ncc(C#Cc3cnc(N4CCN(c5ncncn5)[C@@H](COCCOCCF)C4)nc3)cn2)cn1.

What is the InChIKey of 2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine?

The InChIKey is ILLDAXHAPHCASH-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28FN11O2/c1-36-15-22(14-35-36)24-29-10-20(11-30-24)2-3-21-12-31-25(32-13-21)37-5-6-38(26-33-18-28-19-34-26)23(16-37)17-40-9-8-39-7-4-27/h10-15,18-19,23H,4-9,16-17H2,1H3/t23-/m1/s1.

What are the key properties of 2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine?

2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine has a molecular weight of 545.58 g/mol, XLogP of 0.95, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine is sourced from PubChem (CID 178066031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).