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

C29H31N7O3 — CID 10174757

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

2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 10174757) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• PubChem CID: 10174757
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• SMILES: COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1
• InChI: InChI=1S/C29H31N7O3/c1-37-16-17-38-24-9-7-23(8-10-24)35-13-11-34(12-14-35)20-21-4-2-5-22(18-21)25-19-27-32-28(26-6-3-15-39-26)33-36(27)29(30)31-25/h2-10,15,18-19H,11-14,16-17,20H2,1H3,(H2,30,31)
• InChIKey: GKKIVFJXCJQEHE-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 107.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.98
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 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The IUPAC name of 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 10174757) is 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

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

The canonical SMILES for 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1.

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

The InChIKey is GKKIVFJXCJQEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-37-16-17-38-24-9-7-23(8-10-24)35-13-11-34(12-14-35)20-21-4-2-5-22(18-21)25-19-27-32-28(26-6-3-15-39-26)33-36(27)29(30)31-25/h2-10,15,18-19H,11-14,16-17,20H2,1H3,(H2,30,31).

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

2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 525.61 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-yl)-7-[3-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 10174757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).