5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine

C26H25F2N9O — CID 178066062

About 5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine

5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine (PubChem CID 178066062) has the molecular formula C26H25F2N9O and a molecular weight of 517.54 g/mol. Its IUPAC name is 5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine
• PubChem CID: 178066062
• Molecular Formula: C26H25F2N9O
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.22
• IUPAC Name: 5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine
• SMILES: COC[C@H]1CN(c2ncc(C#Cc3ccc(-c4cnn(CCF)c4)nc3)cn2)CCN1c1ncc(F)cn1
• InChI: InChI=1S/C26H25F2N9O/c1-38-18-23-17-35(8-9-37(23)26-32-14-22(28)15-33-26)25-30-11-20(12-31-25)3-2-19-4-5-24(29-10-19)21-13-34-36(16-21)7-6-27/h4-5,10-16,23H,6-9,17-18H2,1H3/t23-/m1/s1
• InChIKey: OAIRQLXRJIUNSW-HSZRJFAPSA-N
• XLogP: 2.38
• TPSA: 97.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine?

The IUPAC name of 5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine (CID 178066062) is 5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine.

What is the SMILES notation for 5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine?

The canonical SMILES for 5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine is COC[C@H]1CN(c2ncc(C#Cc3ccc(-c4cnn(CCF)c4)nc3)cn2)CCN1c1ncc(F)cn1.

What is the InChIKey of 5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine?

The InChIKey is OAIRQLXRJIUNSW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25F2N9O/c1-38-18-23-17-35(8-9-37(23)26-32-14-22(28)15-33-26)25-30-11-20(12-31-25)3-2-19-4-5-24(29-10-19)21-13-34-36(16-21)7-6-27/h4-5,10-16,23H,6-9,17-18H2,1H3/t23-/m1/s1.

What are the key properties of 5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine?

5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine has a molecular weight of 517.54 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[(2R)-4-[5-[2-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 178066062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).