5-[5-[2-[2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]-1,3-oxazole

C26H25FN8O3 — CID 178066052

About 5-[5-[2-[2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]-1,3-oxazole

5-[5-[2-[2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]-1,3-oxazole (PubChem CID 178066052) has the molecular formula C26H25FN8O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is 5-[5-[2-[2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[5-[2-[2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]-1,3-oxazole
• PubChem CID: 178066052
• Molecular Formula: C26H25FN8O3
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.20
• IUPAC Name: 5-[5-[2-[2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]-1,3-oxazole
• SMILES: COC[C@H]1CN(c2ncc(C#Cc3ccc(-c4cnco4)nc3)cn2)CCN1c1ncc(OCCF)cn1
• InChI: InChI=1S/C26H25FN8O3/c1-36-17-21-16-34(7-8-35(21)26-32-13-22(14-33-26)37-9-6-27)25-30-11-20(12-31-25)3-2-19-4-5-23(29-10-19)24-15-28-18-38-24/h4-5,10-15,18,21H,6-9,16-17H2,1H3/t21-/m1/s1
• InChIKey: UQYQFERZBLYCDI-OAQYLSRUSA-N
• XLogP: 2.41
• TPSA: 115.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[5-[2-[2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]-1,3-oxazole (CID 178066052) is 5-[5-[2-[2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]-1,3-oxazole.

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

The canonical SMILES for 5-[5-[2-[2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]-1,3-oxazole is COC[C@H]1CN(c2ncc(C#Cc3ccc(-c4cnco4)nc3)cn2)CCN1c1ncc(OCCF)cn1.

What is the InChIKey of 5-[5-[2-[2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]-1,3-oxazole?

The InChIKey is UQYQFERZBLYCDI-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25FN8O3/c1-36-17-21-16-34(7-8-35(21)26-32-13-22(14-33-26)37-9-6-27)25-30-11-20(12-31-25)3-2-19-4-5-23(29-10-19)24-15-28-18-38-24/h4-5,10-15,18,21H,6-9,16-17H2,1H3/t21-/m1/s1.

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

5-[5-[2-[2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]-1,3-oxazole has a molecular weight of 516.54 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]-1,3-oxazole is sourced from PubChem (CID 178066052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).