(2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid

C24H23BrFN5O5 — CID 174206911

About (2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid

(2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid (PubChem CID 174206911) has the molecular formula C24H23BrFN5O5 and a molecular weight of 560.38 g/mol. Its IUPAC name is (2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 174206911
• Molecular Formula: C24H23BrFN5O5
• Molecular Weight: 560.38 g/mol
• Exact Mass: 559.09
• IUPAC Name: (2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
• SMILES: COc1cc2ncnc(Nc3cc(Br)ccc3OC)c2cc1NC(=O)/C(F)=C\[C@H]1CCCN1C(=O)O
• InChI: InChI=1S/C24H23BrFN5O5/c1-35-20-6-5-13(25)8-18(20)29-22-15-10-19(21(36-2)11-17(15)27-12-28-22)30-23(32)16(26)9-14-4-3-7-31(14)24(33)34/h5-6,8-12,14H,3-4,7H2,1-2H3,(H,30,32)(H,33,34)(H,27,28,29)/b16-9+/t14-/m1/s1
• InChIKey: FADKNTFUFFCDSH-BRYYZUPOSA-N
• XLogP: 5.09
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.38
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid (CID 174206911) is (2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid is COc1cc2ncnc(Nc3cc(Br)ccc3OC)c2cc1NC(=O)/C(F)=C\[C@H]1CCCN1C(=O)O.

What is the InChIKey of (2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?

The InChIKey is FADKNTFUFFCDSH-BRYYZUPOSA-N. The full InChI is InChI=1S/C24H23BrFN5O5/c1-35-20-6-5-13(25)8-18(20)29-22-15-10-19(21(36-2)11-17(15)27-12-28-22)30-23(32)16(26)9-14-4-3-7-31(14)24(33)34/h5-6,8-12,14H,3-4,7H2,1-2H3,(H,30,32)(H,33,34)(H,27,28,29)/b16-9+/t14-/m1/s1.

What are the key properties of (2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid?

(2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid has a molecular weight of 560.38 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174206911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).