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

C27H32FN7O3 — CID 91176360

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

2-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 91176360) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 91176360
• Molecular Formula: C27H32FN7O3
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.26
• IUPAC Name: 2-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: CCCN(C)CCCOc1cc2ncnc(Nc3cnn(C(C(N)=O)c4cccc(F)c4)c3)c2cc1OC
• InChI: InChI=1S/C27H32FN7O3/c1-4-9-34(2)10-6-11-38-24-14-22-21(13-23(24)37-3)27(31-17-30-22)33-20-15-32-35(16-20)25(26(29)36)18-7-5-8-19(28)12-18/h5,7-8,12-17,25H,4,6,9-11H2,1-3H3,(H2,29,36)(H,30,31,33)
• InChIKey: IYFOEHRURQMABM-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	3.90
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 2-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of 2-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 91176360) is 2-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

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

The canonical SMILES for 2-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is CCCN(C)CCCOc1cc2ncnc(Nc3cnn(C(C(N)=O)c4cccc(F)c4)c3)c2cc1OC.

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

The InChIKey is IYFOEHRURQMABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-4-9-34(2)10-6-11-38-24-14-22-21(13-23(24)37-3)27(31-17-30-22)33-20-15-32-35(16-20)25(26(29)36)18-7-5-8-19(28)12-18/h5,7-8,12-17,25H,4,6,9-11H2,1-3H3,(H2,29,36)(H,30,31,33).

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

2-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 521.60 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(propyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 91176360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).