2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide

C29H33N7O2 — CID 143913303

About 2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide

2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide (PubChem CID 143913303) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
• PubChem CID: 143913303
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: 2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide
• SMILES: C#Cc1ccc2nc(Nc3cc(OCCNC(=O)CN(CC)CCC)cc(-c4cnn(C)c4)c3)ncc2c1
• InChI: InChI=1S/C29H33N7O2/c1-5-11-36(7-3)20-28(37)30-10-12-38-26-15-22(24-18-32-35(4)19-24)14-25(16-26)33-29-31-17-23-13-21(6-2)8-9-27(23)34-29/h2,8-9,13-19H,5,7,10-12,20H2,1,3-4H3,(H,30,37)(H,31,33,34)
• InChIKey: ZQWANDBVCZADBU-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?

The IUPAC name of 2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide (CID 143913303) is 2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide.

What is the SMILES notation for 2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?

The canonical SMILES for 2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide is C#Cc1ccc2nc(Nc3cc(OCCNC(=O)CN(CC)CCC)cc(-c4cnn(C)c4)c3)ncc2c1.

What is the InChIKey of 2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?

The InChIKey is ZQWANDBVCZADBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-5-11-36(7-3)20-28(37)30-10-12-38-26-15-22(24-18-32-35(4)19-24)14-25(16-26)33-29-31-17-23-13-21(6-2)8-9-27(23)34-29/h2,8-9,13-19H,5,7,10-12,20H2,1,3-4H3,(H,30,37)(H,31,33,34).

What are the key properties of 2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide?

2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide has a molecular weight of 511.63 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl(propyl)amino]-N-[2-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]ethyl]acetamide is sourced from PubChem (CID 143913303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).