2-[4-(N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]-2,3-difluoroanilino)pyrazol-1-yl]acetamide

C26H29F2N7O3 — CID 68639192

About 2-[4-(N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]-2,3-difluoroanilino)pyrazol-1-yl]acetamide

2-[4-(N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]-2,3-difluoroanilino)pyrazol-1-yl]acetamide (PubChem CID 68639192) has the molecular formula C26H29F2N7O3 and a molecular weight of 525.56 g/mol. Its IUPAC name is 2-[4-(N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]-2,3-difluoroanilino)pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]-2,3-difluoroanilino)pyrazol-1-yl]acetamide
• PubChem CID: 68639192
• Molecular Formula: C26H29F2N7O3
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.23
• IUPAC Name: 2-[4-(N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]-2,3-difluoroanilino)pyrazol-1-yl]acetamide
• SMILES: CCN(CCO)CCCOc1ccc2c(N(c3cnn(CC(N)=O)c3)c3cccc(F)c3F)ncnc2c1
• InChI: InChI=1S/C26H29F2N7O3/c1-2-33(10-11-36)9-4-12-38-19-7-8-20-22(13-19)30-17-31-26(20)35(23-6-3-5-21(27)25(23)28)18-14-32-34(15-18)16-24(29)37/h3,5-8,13-15,17,36H,2,4,9-12,16H2,1H3,(H2,29,37)
• InChIKey: SXHJDROAYZQUGK-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 122.63 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	525.56
LogP ≤ 5	3.14
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-[4-(N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]-2,3-difluoroanilino)pyrazol-1-yl]acetamide?

The IUPAC name of 2-[4-(N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]-2,3-difluoroanilino)pyrazol-1-yl]acetamide (CID 68639192) is 2-[4-(N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]-2,3-difluoroanilino)pyrazol-1-yl]acetamide.

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

The canonical SMILES for 2-[4-(N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]-2,3-difluoroanilino)pyrazol-1-yl]acetamide is CCN(CCO)CCCOc1ccc2c(N(c3cnn(CC(N)=O)c3)c3cccc(F)c3F)ncnc2c1.

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

The InChIKey is SXHJDROAYZQUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O3/c1-2-33(10-11-36)9-4-12-38-19-7-8-20-22(13-19)30-17-31-26(20)35(23-6-3-5-21(27)25(23)28)18-14-32-34(15-18)16-24(29)37/h3,5-8,13-15,17,36H,2,4,9-12,16H2,1H3,(H2,29,37).

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

2-[4-(N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]-2,3-difluoroanilino)pyrazol-1-yl]acetamide has a molecular weight of 525.56 g/mol, XLogP of 3.14, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]-2,3-difluoroanilino)pyrazol-1-yl]acetamide is sourced from PubChem (CID 68639192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).