N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C29H29F2N7O4 — CID 69324751

About N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 69324751) has the molecular formula C29H29F2N7O4 and a molecular weight of 577.59 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 69324751
• Molecular Formula: C29H29F2N7O4
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.22
• IUPAC Name: N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: C#CN(CCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC)C1CCOCC1
• InChI: InChI=1S/C29H29F2N7O4/c1-3-37(20-7-10-41-11-8-20)9-12-42-26-14-24-21(13-25(26)40-2)29(33-18-32-24)35-19-15-34-38(16-19)17-27(39)36-23-6-4-5-22(30)28(23)31/h1,4-6,13-16,18,20H,7-12,17H2,2H3,(H,36,39)(H,32,33,35)
• InChIKey: NPSWZJAXLQOHMD-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 115.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 69324751) is N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is C#CN(CCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC)C1CCOCC1.

What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The InChIKey is NPSWZJAXLQOHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O4/c1-3-37(20-7-10-41-11-8-20)9-12-42-26-14-24-21(13-25(26)40-2)29(33-18-32-24)35-19-15-34-38(16-19)17-27(39)36-23-6-4-5-22(30)28(23)31/h1,4-6,13-16,18,20H,7-12,17H2,2H3,(H,36,39)(H,32,33,35).

What are the key properties of N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 577.59 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[4-[[7-[2-[ethynyl(oxan-4-yl)amino]ethoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 69324751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).