N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C26H29F2N7O4 — CID 67261689

About N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 67261689) has the molecular formula C26H29F2N7O4 and a molecular weight of 541.56 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 67261689
• Molecular Formula: C26H29F2N7O4
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2cc1OCCCN(C)CCO
• InChI: InChI=1S/C26H29F2N7O4/c1-34(8-9-36)7-4-10-39-23-12-21-18(11-22(23)38-2)26(30-16-29-21)32-17-13-31-35(14-17)15-24(37)33-20-6-3-5-19(27)25(20)28/h3,5-6,11-14,16,36H,4,7-10,15H2,1-2H3,(H,33,37)(H,29,30,32)
• InChIKey: BVTXLPTUCWJVSS-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 126.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
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-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 67261689) is N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2cc1OCCCN(C)CCO.

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

The InChIKey is BVTXLPTUCWJVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O4/c1-34(8-9-36)7-4-10-39-23-12-21-18(11-22(23)38-2)26(30-16-29-21)32-17-13-31-35(14-17)15-24(37)33-20-6-3-5-19(27)25(20)28/h3,5-6,11-14,16,36H,4,7-10,15H2,1-2H3,(H,33,37)(H,29,30,32).

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

N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 541.56 g/mol, XLogP of 3.19, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 67261689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).