2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide

C28H31FN7O4+ — CID 87526639

About 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide

2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide (PubChem CID 87526639) has the molecular formula C28H31FN7O4+ and a molecular weight of 548.60 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide
• PubChem CID: 87526639
• Molecular Formula: C28H31FN7O4+
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.24
• IUPAC Name: 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide
• SMILES: C#CCN(CCO)CCCOc1cc2ncnc(NC3=C[N+](CC(N)=O)(c4cccc(F)c4)N=C3)c2cc1OC
• InChI: InChI=1S/C28H30FN7O4/c1-3-8-35(10-11-37)9-5-12-40-26-15-24-23(14-25(26)39-2)28(32-19-31-24)34-21-16-33-36(17-21,18-27(30)38)22-7-4-6-20(29)13-22/h1,4,6-7,13-17,19,37H,5,8-12,18H2,2H3,(H2-,30,31,32,34,38)/p+1
• InChIKey: SWBXCOLVMVLHPR-UHFFFAOYSA-O
• XLogP: 2.22
• TPSA: 135.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide?

The IUPAC name of 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide (CID 87526639) is 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide.

What is the SMILES notation for 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide?

The canonical SMILES for 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide is C#CCN(CCO)CCCOc1cc2ncnc(NC3=C[N+](CC(N)=O)(c4cccc(F)c4)N=C3)c2cc1OC.

What is the InChIKey of 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide?

The InChIKey is SWBXCOLVMVLHPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30FN7O4/c1-3-8-35(10-11-37)9-5-12-40-26-15-24-23(14-25(26)39-2)28(32-19-31-24)34-21-16-33-36(17-21,18-27(30)38)22-7-4-6-20(29)13-22/h1,4,6-7,13-17,19,37H,5,8-12,18H2,2H3,(H2-,30,31,32,34,38)/p+1.

What are the key properties of 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide?

2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide has a molecular weight of 548.60 g/mol, XLogP of 2.22, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-fluorophenyl)-4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-ium-1-yl]acetamide is sourced from PubChem (CID 87526639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).