7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C29H30FN7O3 — CID 10239666

About 7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 10239666) has the molecular formula C29H30FN7O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is 7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• PubChem CID: 10239666
• Molecular Formula: C29H30FN7O3
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.24
• IUPAC Name: 7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• SMILES: COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(F)c1
• InChI: InChI=1S/C29H30FN7O3/c1-38-14-15-39-22-7-8-25(23(30)17-22)36-11-9-35(10-12-36)19-20-4-2-5-21(16-20)24-18-27-33-28(26-6-3-13-40-26)34-37(27)29(31)32-24/h2-8,13,16-18H,9-12,14-15,19H2,1H3,(H2,31,32)
• InChIKey: NEQVWQFPMMPYCE-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 107.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The IUPAC name of 7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 10239666) is 7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

What is the SMILES notation for 7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The canonical SMILES for 7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(F)c1.

What is the InChIKey of 7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The InChIKey is NEQVWQFPMMPYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O3/c1-38-14-15-39-22-7-8-25(23(30)17-22)36-11-9-35(10-12-36)19-20-4-2-5-21(16-20)24-18-27-33-28(26-6-3-13-40-26)34-37(27)29(31)32-24/h2-8,13,16-18H,9-12,14-15,19H2,1H3,(H2,31,32).

What are the key properties of 7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 543.60 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 10239666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).