4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide

C25H27F2N7O4 — CID 87381553

About 4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide

4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide (PubChem CID 87381553) has the molecular formula C25H27F2N7O4 and a molecular weight of 527.50 g/mol. Its IUPAC name is 4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
• PubChem CID: 87381553
• Molecular Formula: C25H27F2N7O4
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.21
• IUPAC Name: 4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
• SMILES: CN1C(=C(C=N1)C(=O)N(C)CCOCCF)C(=O)NC2=NC3=NC(=CN3C=C2)C4=CC(=CC=C4)OCCF
• InChI: InChI=1S/C25H27F2N7O4/c1-32(10-13-37-11-7-26)24(36)19-15-28-33(2)22(19)23(35)30-21-6-9-34-16-20(29-25(34)31-21)17-4-3-5-18(14-17)38-12-8-27/h3-6,9,14-16H,7-8,10-13H2,1-2H3,(H,29,30,31,35)
• InChIKey: XLXCBDUUVZYTFT-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 116.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: 784

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide?

The IUPAC name of 4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide (CID 87381553) is 4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide.

What is the SMILES notation for 4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide?

The canonical SMILES for 4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide is CN1C(=C(C=N1)C(=O)N(C)CCOCCF)C(=O)NC2=NC3=NC(=CN3C=C2)C4=CC(=CC=C4)OCCF.

What is the InChIKey of 4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide?

The InChIKey is XLXCBDUUVZYTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O4/c1-32(10-13-37-11-7-26)24(36)19-15-28-33(2)22(19)23(35)30-21-6-9-34-16-20(29-25(34)31-21)17-4-3-5-18(14-17)38-12-8-27/h3-6,9,14-16H,7-8,10-13H2,1-2H3,(H,29,30,31,35).

What are the key properties of 4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide?

4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide has a molecular weight of 527.50 g/mol, XLogP of 2.60, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide is sourced from PubChem (CID 87381553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).