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

C26H25F2N9O — CID 176556473

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

2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine (PubChem CID 176556473) has the molecular formula C26H25F2N9O and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine
• PubChem CID: 176556473
• Molecular Formula: C26H25F2N9O
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.22
• IUPAC Name: 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine
• SMILES: COC[C@H]1CN(c2ncc(C#Cc3cnc(-c4cnn(CCF)c4)nc3)cn2)CCN1c1ccc(F)cn1
• InChI: InChI=1S/C26H25F2N9O/c1-38-18-23-17-35(8-9-37(23)24-5-4-22(28)15-29-24)26-32-12-20(13-33-26)3-2-19-10-30-25(31-11-19)21-14-34-36(16-21)7-6-27/h4-5,10-16,23H,6-9,17-18H2,1H3/t23-/m1/s1
• InChIKey: HBEMCVHTMKBGFH-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 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine?

The IUPAC name of 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine (CID 176556473) is 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine.

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

The canonical SMILES for 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine is COC[C@H]1CN(c2ncc(C#Cc3cnc(-c4cnn(CCF)c4)nc3)cn2)CCN1c1ccc(F)cn1.

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

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

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

2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]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 2-[1-(2-fluoroethyl)pyrazol-4-yl]-5-[2-[2-[(3R)-4-(5-fluoro-2-pyridinyl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]pyrimidine is sourced from PubChem (CID 176556473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).