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

C30H34FN7O3 — CID 69461840

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

2-[3-[[7-[3-[2,2-dimethylpropyl(ethynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 69461840) has the molecular formula C30H34FN7O3 and a molecular weight of 559.65 g/mol. Its IUPAC name is 2-[3-[[7-[3-[2,2-dimethylpropyl(ethynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[7-[3-[2,2-dimethylpropyl(ethynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 69461840
• Molecular Formula: C30H34FN7O3
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.27
• IUPAC Name: 2-[3-[[7-[3-[2,2-dimethylpropyl(ethynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
• SMILES: C#CN(CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC)CC(C)(C)C
• InChI: InChI=1S/C30H34FN7O3/c1-6-38(18-30(2,3)4)11-8-12-41-26-17-24-23(16-25(26)40-5)29(33-19-32-24)35-27-14-22(36-37-27)15-28(39)34-21-10-7-9-20(31)13-21/h1,7,9-10,13-14,16-17,19H,8,11-12,15,18H2,2-5H3,(H,34,39)(H2,32,33,35,36,37)
• InChIKey: CUPCJPRUZJZKKV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-[3-[[7-[3-[2,2-dimethylpropyl(ethynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[3-[[7-[3-[2,2-dimethylpropyl(ethynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (CID 69461840) is 2-[3-[[7-[3-[2,2-dimethylpropyl(ethynyl)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-[2,2-dimethylpropyl(ethynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[3-[[7-[3-[2,2-dimethylpropyl(ethynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is C#CN(CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC)CC(C)(C)C.

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

The InChIKey is CUPCJPRUZJZKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O3/c1-6-38(18-30(2,3)4)11-8-12-41-26-17-24-23(16-25(26)40-5)29(33-19-32-24)35-27-14-22(36-37-27)15-28(39)34-21-10-7-9-20(31)13-21/h1,7,9-10,13-14,16-17,19H,8,11-12,15,18H2,2-5H3,(H,34,39)(H2,32,33,35,36,37).

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

2-[3-[[7-[3-[2,2-dimethylpropyl(ethynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 559.65 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[7-[3-[2,2-dimethylpropyl(ethynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 69461840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).