N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C27H31F2N7O3 — CID 67261232

About N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 67261232) has the molecular formula C27H31F2N7O3 and a molecular weight of 539.59 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 67261232
• Molecular Formula: C27H31F2N7O3
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: CC(C)(CO)CNCCCOc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1
• InChI: InChI=1S/C27H31F2N7O3/c1-27(2,16-37)15-30-9-4-10-39-19-7-8-20-23(11-19)31-17-32-26(20)34-18-12-33-36(13-18)14-24(38)35-22-6-3-5-21(28)25(22)29/h3,5-8,11-13,17,30,37H,4,9-10,14-16H2,1-2H3,(H,35,38)(H,31,32,34)
• InChIKey: PEFODWGQRYVBPW-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 126.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	3.86
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 N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 67261232) is N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is CC(C)(CO)CNCCCOc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1.

What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The InChIKey is PEFODWGQRYVBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O3/c1-27(2,16-37)15-30-9-4-10-39-19-7-8-20-23(11-19)31-17-32-26(20)34-18-12-33-36(13-18)14-24(38)35-22-6-3-5-21(28)25(22)29/h3,5-8,11-13,17,30,37H,4,9-10,14-16H2,1-2H3,(H,35,38)(H,31,32,34).

What are the key properties of N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 539.59 g/mol, XLogP of 3.86, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 67261232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).