2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide

C27H27ClFN5O4 — CID 77269267

About 2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide

2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide (PubChem CID 77269267) has the molecular formula C27H27ClFN5O4 and a molecular weight of 540.00 g/mol. Its IUPAC name is 2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide
• PubChem CID: 77269267
• Molecular Formula: C27H27ClFN5O4
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.17
• IUPAC Name: 2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide
• SMILES: COCCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C(C)N
• InChI: InChI=1S/C27H27ClFN5O4/c1-16(30)27(35)34-23-12-20-22(13-25(23)37-9-8-36-2)31-15-32-26(20)33-19-6-7-24(21(28)11-19)38-14-17-4-3-5-18(29)10-17/h3-7,10-13,15-16H,8-9,14,30H2,1-2H3,(H,34,35)(H,31,32,33)
• InChIKey: BYZBKAVGLRXARV-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 120.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide?

The IUPAC name of 2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide (CID 77269267) is 2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide.

What is the SMILES notation for 2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide?

The canonical SMILES for 2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide is COCCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C(C)N.

What is the InChIKey of 2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide?

The InChIKey is BYZBKAVGLRXARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O4/c1-16(30)27(35)34-23-12-20-22(13-25(23)37-9-8-36-2)31-15-32-26(20)33-19-6-7-24(21(28)11-19)38-14-17-4-3-5-18(29)10-17/h3-7,10-13,15-16H,8-9,14,30H2,1-2H3,(H,34,35)(H,31,32,33).

What are the key properties of 2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide?

2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide has a molecular weight of 540.00 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]propanamide is sourced from PubChem (CID 77269267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).