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

C30H38FN7O4 — CID 10196720

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

2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 10196720) has the molecular formula C30H38FN7O4 and a molecular weight of 579.68 g/mol. Its IUPAC name is 2-[3-[[7-[3-[2,2-dimethylpropyl(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-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 10196720
• Molecular Formula: C30H38FN7O4
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.30
• IUPAC Name: 2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
• SMILES: COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(CCO)CC(C)(C)C
• InChI: InChI=1S/C30H38FN7O4/c1-30(2,3)18-38(10-11-39)9-6-12-42-26-17-24-23(16-25(26)41-4)29(33-19-32-24)35-27-14-22(36-37-27)15-28(40)34-21-8-5-7-20(31)13-21/h5,7-8,13-14,16-17,19,39H,6,9-12,15,18H2,1-4H3,(H,34,40)(H2,32,33,35,36,37)
• InChIKey: IXWYSFLPFVYVIZ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 137.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	4.53
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-[2,2-dimethylpropyl(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-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (CID 10196720) is 2-[3-[[7-[3-[2,2-dimethylpropyl(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-[2,2-dimethylpropyl(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-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(CCO)CC(C)(C)C.

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

The InChIKey is IXWYSFLPFVYVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN7O4/c1-30(2,3)18-38(10-11-39)9-6-12-42-26-17-24-23(16-25(26)41-4)29(33-19-32-24)35-27-14-22(36-37-27)15-28(40)34-21-8-5-7-20(31)13-21/h5,7-8,13-14,16-17,19,39H,6,9-12,15,18H2,1-4H3,(H,34,40)(H2,32,33,35,36,37).

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

2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 579.68 g/mol, XLogP of 4.53, 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-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 10196720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).