3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide

C26H32FN5O3 — CID 171419946

About 3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide

3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 171419946) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide
• PubChem CID: 171419946
• Molecular Formula: C26H32FN5O3
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.25
• IUPAC Name: 3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide
• SMILES: COCCOc1cc(F)c2c(Nc3ccc(NC(=O)N4CCC(C(C)(C)C)C4)cc3)ncnc2c1
• InChI: InChI=1S/C26H32FN5O3/c1-26(2,3)17-9-10-32(15-17)25(33)31-19-7-5-18(6-8-19)30-24-23-21(27)13-20(35-12-11-34-4)14-22(23)28-16-29-24/h5-8,13-14,16-17H,9-12,15H2,1-4H3,(H,31,33)(H,28,29,30)
• InChIKey: QSLSXFNIEOCNDY-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide?

The IUPAC name of 3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 171419946) is 3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide is COCCOc1cc(F)c2c(Nc3ccc(NC(=O)N4CCC(C(C)(C)C)C4)cc3)ncnc2c1.

What is the InChIKey of 3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide?

The InChIKey is QSLSXFNIEOCNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-26(2,3)17-9-10-32(15-17)25(33)31-19-7-5-18(6-8-19)30-24-23-21(27)13-20(35-12-11-34-4)14-22(23)28-16-29-24/h5-8,13-14,16-17H,9-12,15H2,1-4H3,(H,31,33)(H,28,29,30).

What are the key properties of 3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide?

3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 481.57 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 171419946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).