N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C28H34FN7O3 — CID 11444021

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

N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 11444021) has the molecular formula C28H34FN7O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 11444021
• Molecular Formula: C28H34FN7O3
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.27
• IUPAC Name: N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN(C)CC(C)C
• InChI: InChI=1S/C28H34FN7O3/c1-19(2)15-35(3)9-6-10-39-26-13-24-23(12-25(26)38-4)28(31-18-30-24)34-22-14-32-36(16-22)17-27(37)33-21-8-5-7-20(29)11-21/h5,7-8,11-14,16,18-19H,6,9-10,15,17H2,1-4H3,(H,33,37)(H,30,31,34)
• InChIKey: DLACVBBMQLBXAB-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
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-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 11444021) is N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

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

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

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

The InChIKey is DLACVBBMQLBXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O3/c1-19(2)15-35(3)9-6-10-39-26-13-24-23(12-25(26)38-4)28(31-18-30-24)34-22-14-32-36(16-22)17-27(37)33-21-8-5-7-20(29)11-21/h5,7-8,11-14,16,18-19H,6,9-10,15,17H2,1-4H3,(H,33,37)(H,30,31,34).

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

N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 535.62 g/mol, XLogP of 4.71, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 11444021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).