3-(2-tert-butylpyrrolidin-1-yl)-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-oxopropanamide

C28H34FN5O4 — CID 171419949

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

3-(2-tert-butylpyrrolidin-1-yl)-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-oxopropanamide (PubChem CID 171419949) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is 3-(2-tert-butylpyrrolidin-1-yl)-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-(2-tert-butylpyrrolidin-1-yl)-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-oxopropanamide
• PubChem CID: 171419949
• Molecular Formula: C28H34FN5O4
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.26
• IUPAC Name: 3-(2-tert-butylpyrrolidin-1-yl)-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-oxopropanamide
• SMILES: COCCOc1cc(F)c2c(Nc3ccc(NC(=O)CC(=O)N4CCCC4C(C)(C)C)cc3)ncnc2c1
• InChI: InChI=1S/C28H34FN5O4/c1-28(2,3)23-6-5-11-34(23)25(36)16-24(35)32-18-7-9-19(10-8-18)33-27-26-21(29)14-20(38-13-12-37-4)15-22(26)30-17-31-27/h7-10,14-15,17,23H,5-6,11-13,16H2,1-4H3,(H,32,35)(H,30,31,33)
• InChIKey: QPJNIYMANPAWIC-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(2-tert-butylpyrrolidin-1-yl)-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-oxopropanamide (CID 171419949) is 3-(2-tert-butylpyrrolidin-1-yl)-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-oxopropanamide.

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

The canonical SMILES for 3-(2-tert-butylpyrrolidin-1-yl)-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-oxopropanamide is COCCOc1cc(F)c2c(Nc3ccc(NC(=O)CC(=O)N4CCCC4C(C)(C)C)cc3)ncnc2c1.

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

The InChIKey is QPJNIYMANPAWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-28(2,3)23-6-5-11-34(23)25(36)16-24(35)32-18-7-9-19(10-8-18)33-27-26-21(29)14-20(38-13-12-37-4)15-22(26)30-17-31-27/h7-10,14-15,17,23H,5-6,11-13,16H2,1-4H3,(H,32,35)(H,30,31,33).

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

3-(2-tert-butylpyrrolidin-1-yl)-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-oxopropanamide has a molecular weight of 523.61 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-tert-butylpyrrolidin-1-yl)-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-oxopropanamide is sourced from PubChem (CID 171419949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).