N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C27H32FN7O3 — CID 69289359

About N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 69289359) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 69289359
• Molecular Formula: C27H32FN7O3
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.26
• IUPAC Name: N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: CCCN(CCO)CCCOc1ccc2c(Nc3ccn(CC(=O)Nc4cccc(F)c4)n3)ncnc2c1
• InChI: InChI=1S/C27H32FN7O3/c1-2-10-34(13-14-36)11-4-15-38-22-7-8-23-24(17-22)29-19-30-27(23)32-25-9-12-35(33-25)18-26(37)31-21-6-3-5-20(28)16-21/h3,5-9,12,16-17,19,36H,2,4,10-11,13-15,18H2,1H3,(H,31,37)(H,29,30,32,33)
• InChIKey: DOTBKKPPYBROKP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 117.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 69289359) is N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is CCCN(CCO)CCCOc1ccc2c(Nc3ccn(CC(=O)Nc4cccc(F)c4)n3)ncnc2c1.

What is the InChIKey of N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The InChIKey is DOTBKKPPYBROKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-2-10-34(13-14-36)11-4-15-38-22-7-8-23-24(17-22)29-19-30-27(23)32-25-9-12-35(33-25)18-26(37)31-21-6-3-5-20(28)16-21/h3,5-9,12,16-17,19,36H,2,4,10-11,13-15,18H2,1H3,(H,31,37)(H,29,30,32,33).

What are the key properties of N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 521.60 g/mol, XLogP of 3.82, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[3-[[7-[3-[2-hydroxyethyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 69289359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).