5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde

C24H16ClN5O3 — CID 87424841

About 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde

5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde (PubChem CID 87424841) has the molecular formula C24H16ClN5O3 and a molecular weight of 457.88 g/mol. Its IUPAC name is 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde
• PubChem CID: 87424841
• Molecular Formula: C24H16ClN5O3
• Molecular Weight: 457.88 g/mol
• Exact Mass: 457.09
• IUPAC Name: 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde
• SMILES: O=Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C24H16ClN5O3/c25-20-10-16(2-5-23(20)32-13-17-11-26-7-8-27-17)30-24-19-9-15(1-4-21(19)28-14-29-24)22-6-3-18(12-31)33-22/h1-12,14H,13H2,(H,28,29,30)
• InChIKey: HMYOMIPDISNIHK-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 103.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.88
LogP ≤ 5	5.47
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 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde?

The IUPAC name of 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde (CID 87424841) is 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde.

What is the SMILES notation for 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde?

The canonical SMILES for 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde is O=Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c3c2)o1.

What is the InChIKey of 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde?

The InChIKey is HMYOMIPDISNIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O3/c25-20-10-16(2-5-23(20)32-13-17-11-26-7-8-27-17)30-24-19-9-15(1-4-21(19)28-14-29-24)22-6-3-18(12-31)33-22/h1-12,14H,13H2,(H,28,29,30).

What are the key properties of 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde?

5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde has a molecular weight of 457.88 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-chloro-4-(pyrazin-2-ylmethoxy)anilino]quinazolin-6-yl]furan-2-carbaldehyde is sourced from PubChem (CID 87424841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).