2-[(3R)-3-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]-4-pyrimidin-2-ylpiperazin-1-yl]-5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidine

C31H37FN10O4 — CID 176556472

About 2-[(3R)-3-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]-4-pyrimidin-2-ylpiperazin-1-yl]-5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidine

2-[(3R)-3-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]-4-pyrimidin-2-ylpiperazin-1-yl]-5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidine (PubChem CID 176556472) has the molecular formula C31H37FN10O4 and a molecular weight of 632.70 g/mol. Its IUPAC name is 2-[(3R)-3-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]-4-pyrimidin-2-ylpiperazin-1-yl]-5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[(3R)-3-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]-4-pyrimidin-2-ylpiperazin-1-yl]-5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidine
• PubChem CID: 176556472
• Molecular Formula: C31H37FN10O4
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.30
• IUPAC Name: 2-[(3R)-3-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]-4-pyrimidin-2-ylpiperazin-1-yl]-5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidine
• SMILES: Cn1cc(-c2ncc(C#Cc3cnc(N4CCN(c5ncccn5)[C@@H](COCCOCCOCCOCCF)C4)nc3)cn2)cn1
• InChI: InChI=1S/C31H37FN10O4/c1-40-22-27(21-39-40)29-35-17-25(18-36-29)3-4-26-19-37-30(38-20-26)41-8-9-42(31-33-6-2-7-34-31)28(23-41)24-46-16-15-45-14-13-44-12-11-43-10-5-32/h2,6-7,17-22,28H,5,8-16,23-24H2,1H3/t28-/m1/s1
• InChIKey: QDHNCCSMPMKHET-MUUNZHRXSA-N
• XLogP: 1.59
• TPSA: 138.56 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.70
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-[(3R)-3-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]-4-pyrimidin-2-ylpiperazin-1-yl]-5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidine?

The IUPAC name of 2-[(3R)-3-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]-4-pyrimidin-2-ylpiperazin-1-yl]-5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidine (CID 176556472) is 2-[(3R)-3-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]-4-pyrimidin-2-ylpiperazin-1-yl]-5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidine.

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

The canonical SMILES for 2-[(3R)-3-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]-4-pyrimidin-2-ylpiperazin-1-yl]-5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidine is Cn1cc(-c2ncc(C#Cc3cnc(N4CCN(c5ncccn5)[C@@H](COCCOCCOCCOCCF)C4)nc3)cn2)cn1.

What is the InChIKey of 2-[(3R)-3-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]-4-pyrimidin-2-ylpiperazin-1-yl]-5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidine?

The InChIKey is QDHNCCSMPMKHET-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H37FN10O4/c1-40-22-27(21-39-40)29-35-17-25(18-36-29)3-4-26-19-37-30(38-20-26)41-8-9-42(31-33-6-2-7-34-31)28(23-41)24-46-16-15-45-14-13-44-12-11-43-10-5-32/h2,6-7,17-22,28H,5,8-16,23-24H2,1H3/t28-/m1/s1.

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

2-[(3R)-3-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]-4-pyrimidin-2-ylpiperazin-1-yl]-5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidine has a molecular weight of 632.70 g/mol, XLogP of 1.59, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxymethyl]-4-pyrimidin-2-ylpiperazin-1-yl]-5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidine is sourced from PubChem (CID 176556472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).