5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde

C23H17FN6O2 — CID 155788126

About 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde

5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde (PubChem CID 155788126) has the molecular formula C23H17FN6O2 and a molecular weight of 428.43 g/mol. Its IUPAC name is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde
• PubChem CID: 155788126
• Molecular Formula: C23H17FN6O2
• Molecular Weight: 428.43 g/mol
• Exact Mass: 428.14
• IUPAC Name: 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde
• SMILES: [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C=O)nc3C)c2n1
• InChI: InChI=1S/C23H17FN6O2/c1-13-15(4-3-14(12-31)28-13)18-10-27-23(30-11-21(25-2)29-22(18)30)26-9-17-16-7-8-32-20(16)6-5-19(17)24/h3-6,10-12H,7-9H2,1H3,(H,26,27)
• InChIKey: STAHJGUEDVIGRG-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 85.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.43
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde?

The IUPAC name of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde (CID 155788126) is 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde.

What is the SMILES notation for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde?

The canonical SMILES for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde is [C-]#[N+]c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C=O)nc3C)c2n1.

What is the InChIKey of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde?

The InChIKey is STAHJGUEDVIGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2/c1-13-15(4-3-14(12-31)28-13)18-10-27-23(30-11-21(25-2)29-22(18)30)26-9-17-16-7-8-32-20(16)6-5-19(17)24/h3-6,10-12H,7-9H2,1H3,(H,26,27).

What are the key properties of 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde?

5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde has a molecular weight of 428.43 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2-isocyanoimidazo[1,2-c]pyrimidin-8-yl]-6-methylpyridine-2-carbaldehyde is sourced from PubChem (CID 155788126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).