N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide

C26H22ClN5O3 — CID 22484157

About N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide

N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide (PubChem CID 22484157) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide
• PubChem CID: 22484157
• Molecular Formula: C26H22ClN5O3
• Molecular Weight: 487.95 g/mol
• Exact Mass: 487.14
• IUPAC Name: N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide
• SMILES: CC(=O)NC(C#Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(Cl)c3)c2c1)CO
• InChI: InChI=1S/C26H22ClN5O3/c1-16-3-8-21(13-28-16)35-25-10-7-19(12-23(25)27)32-26-22-11-18(5-9-24(22)29-15-30-26)4-6-20(14-33)31-17(2)34/h3,5,7-13,15,20,33H,14H2,1-2H3,(H,31,34)(H,29,30,32)
• InChIKey: TUZZXLVKAKLTRC-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 109.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.95
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide?

The IUPAC name of N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide (CID 22484157) is N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide.

What is the SMILES notation for N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide?

The canonical SMILES for N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide is CC(=O)NC(C#Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(Cl)c3)c2c1)CO.

What is the InChIKey of N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide?

The InChIKey is TUZZXLVKAKLTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c1-16-3-8-21(13-28-16)35-25-10-7-19(12-23(25)27)32-26-22-11-18(5-9-24(22)29-15-30-26)4-6-20(14-33)31-17(2)34/h3,5,7-13,15,20,33H,14H2,1-2H3,(H,31,34)(H,29,30,32).

What are the key properties of N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide?

N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide has a molecular weight of 487.95 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]-1-hydroxybut-3-yn-2-yl]acetamide is sourced from PubChem (CID 22484157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).