N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

C27H32FN7O3 — CID 68663047

About N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 68663047) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• PubChem CID: 68663047
• Molecular Formula: C27H32FN7O3
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.26
• IUPAC Name: N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• SMILES: CC(C)(CCO)NCCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
• InChI: InChI=1S/C27H32FN7O3/c1-27(2,9-11-36)31-10-4-12-38-21-7-8-22-23(16-21)29-17-30-26(22)33-24-14-20(34-35-24)15-25(37)32-19-6-3-5-18(28)13-19/h3,5-8,13-14,16-17,31,36H,4,9-12,15H2,1-2H3,(H,32,37)(H2,29,30,33,34,35)
• InChIKey: VBOLYAUZYDNLJL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 137.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 68663047) is N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

What is the SMILES notation for N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The canonical SMILES for N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is CC(C)(CCO)NCCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1.

What is the InChIKey of N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The InChIKey is VBOLYAUZYDNLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-27(2,9-11-36)31-10-4-12-38-21-7-8-22-23(16-21)29-17-30-26(22)33-24-14-20(34-35-24)15-25(37)32-19-6-3-5-18(28)13-19/h3,5-8,13-14,16-17,31,36H,4,9-12,15H2,1-2H3,(H,32,37)(H2,29,30,33,34,35).

What are the key properties of N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 521.60 g/mol, XLogP of 3.94, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 68663047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).