2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide

C28H27N5O3S — CID 22484329

About 2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide

2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide (PubChem CID 22484329) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide
• PubChem CID: 22484329
• Molecular Formula: C28H27N5O3S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.18
• IUPAC Name: 2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4ccc(C#CCNC(=O)CSCCO)cc34)cc2C)cn1
• InChI: InChI=1S/C28H27N5O3S/c1-19-14-22(7-10-26(19)36-23-8-5-20(2)30-16-23)33-28-24-15-21(6-9-25(24)31-18-32-28)4-3-11-29-27(35)17-37-13-12-34/h5-10,14-16,18,34H,11-13,17H2,1-2H3,(H,29,35)(H,31,32,33)
• InChIKey: IDIBIOLJVVIFDV-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 109.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
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-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide?

The IUPAC name of 2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide (CID 22484329) is 2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide.

What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide?

The canonical SMILES for 2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide is Cc1ccc(Oc2ccc(Nc3ncnc4ccc(C#CCNC(=O)CSCCO)cc34)cc2C)cn1.

What is the InChIKey of 2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide?

The InChIKey is IDIBIOLJVVIFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-19-14-22(7-10-26(19)36-23-8-5-20(2)30-16-23)33-28-24-15-21(6-9-25(24)31-18-32-28)4-3-11-29-27(35)17-37-13-12-34/h5-10,14-16,18,34H,11-13,17H2,1-2H3,(H,29,35)(H,31,32,33).

What are the key properties of 2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide?

2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide has a molecular weight of 513.62 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethylsulfanyl)-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 22484329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).