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

C28H29FN8O3 — CID 10289614

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

7-[5-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 10289614) has the molecular formula C28H29FN8O3 and a molecular weight of 544.59 g/mol. Its IUPAC name is 7-[5-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 7-[5-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• PubChem CID: 10289614
• Molecular Formula: C28H29FN8O3
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.23
• IUPAC Name: 7-[5-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• SMILES: COCCOc1ccc(N2CCN(Cc3cncc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(F)c1
• InChI: InChI=1S/C28H29FN8O3/c1-38-11-12-39-21-4-5-24(22(29)14-21)36-8-6-35(7-9-36)18-19-13-20(17-31-16-19)23-15-26-33-27(25-3-2-10-40-25)34-37(26)28(30)32-23/h2-5,10,13-17H,6-9,11-12,18H2,1H3,(H2,30,32)
• InChIKey: ZGLRIFWHYAGCNC-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 120.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 7-[5-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 10289614) is 7-[5-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

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

The canonical SMILES for 7-[5-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COCCOc1ccc(N2CCN(Cc3cncc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(F)c1.

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

The InChIKey is ZGLRIFWHYAGCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O3/c1-38-11-12-39-21-4-5-24(22(29)14-21)36-8-6-35(7-9-36)18-19-13-20(17-31-16-19)23-15-26-33-27(25-3-2-10-40-25)34-37(26)28(30)32-23/h2-5,10,13-17H,6-9,11-12,18H2,1H3,(H2,30,32).

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

7-[5-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 544.59 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-3-pyridinyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 10289614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).