N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C28H29F2N7O4 — CID 87328681

About N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 87328681) has the molecular formula C28H29F2N7O4 and a molecular weight of 565.58 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 87328681
• Molecular Formula: C28H29F2N7O4
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.22
• IUPAC Name: N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: C#CCN(CCO)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC
• InChI: InChI=1S/C28H29F2N7O4/c1-3-8-36(10-11-38)9-5-12-41-25-14-23-20(13-24(25)40-2)28(32-18-31-23)34-19-15-33-37(16-19)17-26(39)35-22-7-4-6-21(29)27(22)30/h1,4,6-7,13-16,18,38H,5,8-12,17H2,2H3,(H,35,39)(H,31,32,34)
• InChIKey: RRRGAVWGZXDFHN-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 126.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 87328681) is N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is C#CCN(CCO)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC.

What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The InChIKey is RRRGAVWGZXDFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O4/c1-3-8-36(10-11-38)9-5-12-41-25-14-23-20(13-24(25)40-2)28(32-18-31-23)34-19-15-33-37(16-19)17-26(39)35-22-7-4-6-21(29)27(22)30/h1,4,6-7,13-16,18,38H,5,8-12,17H2,2H3,(H,35,39)(H,31,32,34).

What are the key properties of N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

N-(2,3-difluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 565.58 g/mol, XLogP of 3.19, 14 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-[2-hydroxyethyl(prop-2-ynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 87328681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).