8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde

C₂₁H₁₉FN₆O₂ — CID 155369149

About 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde

8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde (PubChem CID 155369149) has the molecular formula C₂₁H₁₉FN₆O₂ and a molecular weight of 406.42 g/mol. Its IUPAC name is 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde.

Molecular Properties

• Compound Name: 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde
• PubChem CID: 155369149
• Molecular Formula: C₂₁H₁₉FN₆O₂
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.16
• IUPAC Name: 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde
• SMILES: Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C=O)nc23)n(C)n1
• InChI: InChI=1S/C21H19FN6O2/c1-12-7-18(27(2)26-12)16-9-24-21(28-10-13(11-29)25-20(16)28)23-8-15-14-5-6-30-19(14)4-3-17(15)22/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,23,24)
• InChIKey: MHLGMBQJMKRTOH-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde (CID 155369149) is 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde.

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

The canonical SMILES for 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde is Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C=O)nc23)n(C)n1.

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

The InChIKey is MHLGMBQJMKRTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-12-7-18(27(2)26-12)16-9-24-21(28-10-13(11-29)25-20(16)28)23-8-15-14-5-6-30-19(14)4-3-17(15)22/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,23,24).

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

8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde has a molecular weight of 406.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 155369149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155369149 — identifiers, structure, computed properties (public domain)

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