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

C27H31F2N7O4 — CID 90774192

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

N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethoxy]-6-methoxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 90774192) has the molecular formula C27H31F2N7O4 and a molecular weight of 555.59 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethoxy]-6-methoxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethoxy]-6-methoxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 90774192
• Molecular Formula: C27H31F2N7O4
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.24
• IUPAC Name: N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethoxy]-6-methoxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide
• SMILES: COc1cc2cnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)nc2cc1OCCNCC(C)(C)CO
• InChI: InChI=1S/C27H31F2N7O4/c1-27(2,16-37)15-30-7-8-40-23-10-21-17(9-22(23)39-3)11-31-26(35-21)33-18-12-32-36(13-18)14-24(38)34-20-6-4-5-19(28)25(20)29/h4-6,9-13,30,37H,7-8,14-16H2,1-3H3,(H,34,38)(H,31,33,35)
• InChIKey: FUBOYBXLEONYCN-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 135.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethoxy]-6-methoxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide (CID 90774192) is N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethoxy]-6-methoxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethoxy]-6-methoxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide is COc1cc2cnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)nc2cc1OCCNCC(C)(C)CO.

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

The InChIKey is FUBOYBXLEONYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O4/c1-27(2,16-37)15-30-7-8-40-23-10-21-17(9-22(23)39-3)11-31-26(35-21)33-18-12-32-36(13-18)14-24(38)34-20-6-4-5-19(28)25(20)29/h4-6,9-13,30,37H,7-8,14-16H2,1-3H3,(H,34,38)(H,31,33,35).

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

N-(2,3-difluorophenyl)-2-[4-[[7-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethoxy]-6-methoxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 555.59 g/mol, XLogP of 3.48, 13 rotatable bonds, 4 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-[(3-hydroxy-2,2-dimethylpropyl)amino]ethoxy]-6-methoxyquinazolin-2-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 90774192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).