3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide

C25H31ClFN5O5 — CID 163927751

About 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide

3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide (PubChem CID 163927751) has the molecular formula C25H31ClFN5O5 and a molecular weight of 536.00 g/mol. Its IUPAC name is 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide
• PubChem CID: 163927751
• Molecular Formula: C25H31ClFN5O5
• Molecular Weight: 536.00 g/mol
• Exact Mass: 535.20
• IUPAC Name: 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNC(=O)CCOCCOCCN
• InChI: InChI=1S/C25H31ClFN5O5/c1-34-22-15-21-18(25(31-16-30-21)32-17-3-4-20(27)19(26)13-17)14-23(22)37-8-2-7-29-24(33)5-9-35-11-12-36-10-6-28/h3-4,13-16H,2,5-12,28H2,1H3,(H,29,33)(H,30,31,32)
• InChIKey: RFYZCHQDMXLJFY-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 129.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.00
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide?

The IUPAC name of 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide (CID 163927751) is 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide.

What is the SMILES notation for 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide?

The canonical SMILES for 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNC(=O)CCOCCOCCN.

What is the InChIKey of 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide?

The InChIKey is RFYZCHQDMXLJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O5/c1-34-22-15-21-18(25(31-16-30-21)32-17-3-4-20(27)19(26)13-17)14-23(22)37-8-2-7-29-24(33)5-9-35-11-12-36-10-6-28/h3-4,13-16H,2,5-12,28H2,1H3,(H,29,33)(H,30,31,32).

What are the key properties of 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide?

3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide has a molecular weight of 536.00 g/mol, XLogP of 3.44, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide is sourced from PubChem (CID 163927751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).