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

C28H30N8O3 — CID 10174770

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

2-(furan-2-yl)-7-[2-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 10174770) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-(furan-2-yl)-7-[2-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 2-(furan-2-yl)-7-[2-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• PubChem CID: 10174770
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: 2-(furan-2-yl)-7-[2-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• SMILES: COCCOc1ccc(N2CCN(Cc3cc(-c4cc5nc(-c6ccco6)nn5c(N)n4)ccn3)CC2)cc1
• InChI: InChI=1S/C28H30N8O3/c1-37-15-16-38-23-6-4-22(5-7-23)35-12-10-34(11-13-35)19-21-17-20(8-9-30-21)24-18-26-32-27(25-3-2-14-39-25)33-36(26)28(29)31-24/h2-9,14,17-18H,10-13,15-16,19H2,1H3,(H2,29,31)
• InChIKey: RKUNANMLHJHABO-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 120.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.38
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 2-(furan-2-yl)-7-[2-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The IUPAC name of 2-(furan-2-yl)-7-[2-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 10174770) is 2-(furan-2-yl)-7-[2-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

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

The canonical SMILES for 2-(furan-2-yl)-7-[2-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COCCOc1ccc(N2CCN(Cc3cc(-c4cc5nc(-c6ccco6)nn5c(N)n4)ccn3)CC2)cc1.

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

The InChIKey is RKUNANMLHJHABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-37-15-16-38-23-6-4-22(5-7-23)35-12-10-34(11-13-35)19-21-17-20(8-9-30-21)24-18-26-32-27(25-3-2-14-39-25)33-36(26)28(29)31-24/h2-9,14,17-18H,10-13,15-16,19H2,1H3,(H2,29,31).

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

2-(furan-2-yl)-7-[2-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 526.60 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-yl)-7-[2-[[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]methyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 10174770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).