2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide

C27H32FN7O4 — CID 10239608

About 2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide

2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 10239608) has the molecular formula C27H32FN7O4 and a molecular weight of 537.60 g/mol. Its IUPAC name is 2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 10239608
• Molecular Formula: C27H32FN7O4
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.25
• IUPAC Name: 2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
• SMILES: CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC
• InChI: InChI=1S/C27H32FN7O4/c1-3-35(9-10-36)8-5-11-39-24-16-22-21(15-23(24)38-2)27(30-17-29-22)32-25-13-20(33-34-25)14-26(37)31-19-7-4-6-18(28)12-19/h4,6-7,12-13,15-17,36H,3,5,8-11,14H2,1-2H3,(H,31,37)(H2,29,30,32,33,34)
• InChIKey: HOHHMYNNRAVKQB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 137.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
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 2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (CID 10239608) is 2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC.

What is the InChIKey of 2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is HOHHMYNNRAVKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O4/c1-3-35(9-10-36)8-5-11-39-24-16-22-21(15-23(24)38-2)27(30-17-29-22)32-25-13-20(33-34-25)14-26(37)31-19-7-4-6-18(28)12-19/h4,6-7,12-13,15-17,36H,3,5,8-11,14H2,1-2H3,(H,31,37)(H2,29,30,32,33,34).

What are the key properties of 2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 537.60 g/mol, XLogP of 3.51, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 10239608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).