5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde

C25H16F2N4O3 — CID 87717624

About 5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde

5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde (PubChem CID 87717624) has the molecular formula C25H16F2N4O3 and a molecular weight of 458.42 g/mol. Its IUPAC name is 5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde
• PubChem CID: 87717624
• Molecular Formula: C25H16F2N4O3
• Molecular Weight: 458.42 g/mol
• Exact Mass: 458.12
• IUPAC Name: 5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde
• SMILES: O=Cc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(F)c4)ncnc3cn2)o1
• InChI: InChI=1S/C25H16F2N4O3/c26-16-3-1-2-15(8-16)13-33-23-6-4-17(9-20(23)27)31-25-19-10-21(24-7-5-18(12-32)34-24)28-11-22(19)29-14-30-25/h1-12,14H,13H2,(H,29,30,31)
• InChIKey: LEUMAKZVMOSZEJ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 90.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.42
LogP ≤ 5	5.70
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 5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde?

The IUPAC name of 5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde (CID 87717624) is 5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde.

What is the SMILES notation for 5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde?

The canonical SMILES for 5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde is O=Cc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(F)c4)ncnc3cn2)o1.

What is the InChIKey of 5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde?

The InChIKey is LEUMAKZVMOSZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N4O3/c26-16-3-1-2-15(8-16)13-33-23-6-4-17(9-20(23)27)31-25-19-10-21(24-7-5-18(12-32)34-24)28-11-22(19)29-14-30-25/h1-12,14H,13H2,(H,29,30,31).

What are the key properties of 5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde?

5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde has a molecular weight of 458.42 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]furan-2-carbaldehyde is sourced from PubChem (CID 87717624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).