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

C29H36FN7O4 — CID 11353566

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

N-(3-fluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 11353566) has the molecular formula C29H36FN7O4 and a molecular weight of 565.65 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 11353566
• Molecular Formula: C29H36FN7O4
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.28
• IUPAC Name: N-(3-fluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN(CCO)CC(C)C
• InChI: InChI=1S/C29H36FN7O4/c1-20(2)16-36(9-10-38)8-5-11-41-27-14-25-24(13-26(27)40-3)29(32-19-31-25)35-23-15-33-37(17-23)18-28(39)34-22-7-4-6-21(30)12-22/h4,6-7,12-15,17,19-20,38H,5,8-11,16,18H2,1-3H3,(H,34,39)(H,31,32,35)
• InChIKey: XPTUUHINVIUICB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 126.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[4-[[7-[3-[2-hydroxyethyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 11353566) is N-(3-fluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-(3-fluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN(CCO)CC(C)C.

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

The InChIKey is XPTUUHINVIUICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7O4/c1-20(2)16-36(9-10-38)8-5-11-41-27-14-25-24(13-26(27)40-3)29(32-19-31-25)35-23-15-33-37(17-23)18-28(39)34-22-7-4-6-21(30)12-22/h4,6-7,12-15,17,19-20,38H,5,8-11,16,18H2,1-3H3,(H,34,39)(H,31,32,35).

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

N-(3-fluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 565.65 g/mol, XLogP of 4.08, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 11353566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).