5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine

C25H24F2N10O — CID 178066041

About 5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine

5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine (PubChem CID 178066041) has the molecular formula C25H24F2N10O and a molecular weight of 518.53 g/mol. Its IUPAC name is 5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine
• PubChem CID: 178066041
• Molecular Formula: C25H24F2N10O
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.21
• IUPAC Name: 5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine
• SMILES: Cn1ccc(-c2ncc(C#Cc3cnc(N4CCN(c5ncc(F)cn5)[C@@H](COCCF)C4)nc3)cn2)n1
• InChI: InChI=1S/C25H24F2N10O/c1-35-6-4-22(34-35)23-28-10-18(11-29-23)2-3-19-12-30-24(31-13-19)36-7-8-37(21(16-36)17-38-9-5-26)25-32-14-20(27)15-33-25/h4,6,10-15,21H,5,7-9,16-17H2,1H3/t21-/m1/s1
• InChIKey: GBOMUWDAAVSNPO-OAQYLSRUSA-N
• XLogP: 1.68
• TPSA: 110.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine?

The IUPAC name of 5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine (CID 178066041) is 5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine.

What is the SMILES notation for 5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine?

The canonical SMILES for 5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine is Cn1ccc(-c2ncc(C#Cc3cnc(N4CCN(c5ncc(F)cn5)[C@@H](COCCF)C4)nc3)cn2)n1.

What is the InChIKey of 5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine?

The InChIKey is GBOMUWDAAVSNPO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24F2N10O/c1-35-6-4-22(34-35)23-28-10-18(11-29-23)2-3-19-12-30-24(31-13-19)36-7-8-37(21(16-36)17-38-9-5-26)25-32-14-20(27)15-33-25/h4,6,10-15,21H,5,7-9,16-17H2,1H3/t21-/m1/s1.

What are the key properties of 5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine?

5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine has a molecular weight of 518.53 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 178066041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).