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

C28H33F2N7O3 — CID 67261873

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

N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 67261873) has the molecular formula C28H33F2N7O3 and a molecular weight of 553.61 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 67261873
• Molecular Formula: C28H33F2N7O3
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.26
• IUPAC Name: N-(2,3-difluorophenyl)-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)c4F)c3)ncnc2cc1OCCCN(C)CC(C)C
• InChI: InChI=1S/C28H33F2N7O3/c1-18(2)14-36(3)9-6-10-40-25-12-23-20(11-24(25)39-4)28(32-17-31-23)34-19-13-33-37(15-19)16-26(38)35-22-8-5-7-21(29)27(22)30/h5,7-8,11-13,15,17-18H,6,9-10,14,16H2,1-4H3,(H,35,38)(H,31,32,34)
• InChIKey: HDVWUMHGDPTQRD-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	4.85
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-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 67261873) is N-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(2,3-difluorophenyl)-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)c4F)c3)ncnc2cc1OCCCN(C)CC(C)C.

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

The InChIKey is HDVWUMHGDPTQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O3/c1-18(2)14-36(3)9-6-10-40-25-12-23-20(11-24(25)39-4)28(32-17-31-23)34-19-13-33-37(15-19)16-26(38)35-22-8-5-7-21(29)27(22)30/h5,7-8,11-13,15,17-18H,6,9-10,14,16H2,1-4H3,(H,35,38)(H,31,32,34).

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

N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 553.61 g/mol, XLogP of 4.85, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[4-[[6-methoxy-7-[3-[methyl(2-methylpropyl)amino]propoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 67261873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).