N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

C26H25F2N7O2 — CID 69463423

About N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 69463423) has the molecular formula C26H25F2N7O2 and a molecular weight of 505.53 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• PubChem CID: 69463423
• Molecular Formula: C26H25F2N7O2
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.20
• IUPAC Name: N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• SMILES: C#CN(C)CCCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1
• InChI: InChI=1S/C26H25F2N7O2/c1-3-35(2)11-4-5-12-37-18-9-10-19-22(15-18)29-16-30-26(19)32-23-13-17(33-34-23)14-24(36)31-21-8-6-7-20(27)25(21)28/h1,6-10,13,15-16H,4-5,11-12,14H2,2H3,(H,31,36)(H2,29,30,32,33,34)
• InChIKey: GNYZWXAJPUJYSU-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 69463423) is N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

What is the SMILES notation for N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The canonical SMILES for N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is C#CN(C)CCCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1.

What is the InChIKey of N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The InChIKey is GNYZWXAJPUJYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O2/c1-3-35(2)11-4-5-12-37-18-9-10-19-22(15-18)29-16-30-26(19)32-23-13-17(33-34-23)14-24(36)31-21-8-6-7-20(27)25(21)28/h1,6-10,13,15-16H,4-5,11-12,14H2,2H3,(H,31,36)(H2,29,30,32,33,34).

What are the key properties of N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 505.53 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[3-[[7-[4-[ethynyl(methyl)amino]butoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 69463423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).