N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C27H26F2N8O3 — CID 67260037

About N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 67260037) has the molecular formula C27H26F2N8O3 and a molecular weight of 548.55 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 67260037
• Molecular Formula: C27H26F2N8O3
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.21
• IUPAC Name: N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: Cc1cc(CNCCCOc2ccc3c(Nc4cnn(CC(=O)Nc5cccc(F)c5F)c4)ncnc3c2)no1
• InChI: InChI=1S/C27H26F2N8O3/c1-17-10-18(36-40-17)12-30-8-3-9-39-20-6-7-21-24(11-20)31-16-32-27(21)34-19-13-33-37(14-19)15-25(38)35-23-5-2-4-22(28)26(23)29/h2,4-7,10-11,13-14,16,30H,3,8-9,12,15H2,1H3,(H,35,38)(H,31,32,34)
• InChIKey: RYAMIYBBGXRPKT-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 132.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	4.34
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-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 67260037) is N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is Cc1cc(CNCCCOc2ccc3c(Nc4cnn(CC(=O)Nc5cccc(F)c5F)c4)ncnc3c2)no1.

What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The InChIKey is RYAMIYBBGXRPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O3/c1-17-10-18(36-40-17)12-30-8-3-9-39-20-6-7-21-24(11-20)31-16-32-27(21)34-19-13-33-37(14-19)15-25(38)35-23-5-2-4-22(28)26(23)29/h2,4-7,10-11,13-14,16,30H,3,8-9,12,15H2,1H3,(H,35,38)(H,31,32,34).

What are the key properties of N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 548.55 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[4-[[7-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 67260037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).