8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

C26H27FN6O2 — CID 175269441

About 8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (PubChem CID 175269441) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.

Molecular Properties

• Compound Name: 8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
• PubChem CID: 175269441
• Molecular Formula: C26H27FN6O2
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.22
• IUPAC Name: 8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
• SMILES: COc1ncc(-c2cc3c(c(Nc4ccc(C5CCN(C)CC5)c(F)c4)n2)C(C=O)NC=C3)cn1
• InChI: InChI=1S/C26H27FN6O2/c1-33-9-6-16(7-10-33)20-4-3-19(12-21(20)27)31-25-24-17(5-8-28-23(24)15-34)11-22(32-25)18-13-29-26(35-2)30-14-18/h3-5,8,11-16,23,28H,6-7,9-10H2,1-2H3,(H,31,32)
• InChIKey: KKJSJDLMTRDGQH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
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-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?

The IUPAC name of 8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (CID 175269441) is 8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.

What is the SMILES notation for 8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?

The canonical SMILES for 8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is COc1ncc(-c2cc3c(c(Nc4ccc(C5CCN(C)CC5)c(F)c4)n2)C(C=O)NC=C3)cn1.

What is the InChIKey of 8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?

The InChIKey is KKJSJDLMTRDGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-33-9-6-16(7-10-33)20-4-3-19(12-21(20)27)31-25-24-17(5-8-28-23(24)15-34)11-22(32-25)18-13-29-26(35-2)30-14-18/h3-5,8,11-16,23,28H,6-7,9-10H2,1-2H3,(H,31,32).

What are the key properties of 8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?

8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde has a molecular weight of 474.54 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-6-(2-methoxypyrimidin-5-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is sourced from PubChem (CID 175269441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).