4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde

C20H21FN6O2 — CID 155030876

About 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde

4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde (PubChem CID 155030876) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde
• PubChem CID: 155030876
• Molecular Formula: C20H21FN6O2
• Molecular Weight: 396.43 g/mol
• Exact Mass: 396.17
• IUPAC Name: 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde
• SMILES: O=CN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
• InChI: InChI=1S/C20H21FN6O2/c21-17-1-2-18-14(5-8-29-18)16(17)10-23-20-22-9-15(19-25-24-11-27(19)20)13-3-6-26(12-28)7-4-13/h1-2,9,11-13H,3-8,10H2,(H,22,23)
• InChIKey: IAKQFFHLMDNDBA-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.43
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde (CID 155030876) is 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde is O=CN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.

What is the InChIKey of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde?

The InChIKey is IAKQFFHLMDNDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c21-17-1-2-18-14(5-8-29-18)16(17)10-23-20-22-9-15(19-25-24-11-27(19)20)13-3-6-26(12-28)7-4-13/h1-2,9,11-13H,3-8,10H2,(H,22,23).

What are the key properties of 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde?

4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde has a molecular weight of 396.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 155030876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).