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

C25H20ClN5O3 — CID 22484278

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

N-[3-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]-2-hydroxyacetamide (PubChem CID 22484278) has the molecular formula C25H20ClN5O3 and a molecular weight of 473.92 g/mol. Its IUPAC name is N-[3-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]-2-hydroxyacetamide
• PubChem CID: 22484278
• Molecular Formula: C25H20ClN5O3
• Molecular Weight: 473.92 g/mol
• Exact Mass: 473.13
• IUPAC Name: N-[3-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]-2-hydroxyacetamide
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4ccc(C#CCNC(=O)CO)cc34)cc2Cl)cn1
• InChI: InChI=1S/C25H20ClN5O3/c1-16-4-7-19(13-28-16)34-23-9-6-18(12-21(23)26)31-25-20-11-17(3-2-10-27-24(33)14-32)5-8-22(20)29-15-30-25/h4-9,11-13,15,32H,10,14H2,1H3,(H,27,33)(H,29,30,31)
• InChIKey: QPORAYMUSZBAQE-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 109.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.92
LogP ≤ 5	3.98
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-[3-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]-2-hydroxyacetamide?

The IUPAC name of N-[3-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]-2-hydroxyacetamide (CID 22484278) is N-[3-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]-2-hydroxyacetamide.

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

The canonical SMILES for N-[3-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]-2-hydroxyacetamide is Cc1ccc(Oc2ccc(Nc3ncnc4ccc(C#CCNC(=O)CO)cc34)cc2Cl)cn1.

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

The InChIKey is QPORAYMUSZBAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O3/c1-16-4-7-19(13-28-16)34-23-9-6-18(12-21(23)26)31-25-20-11-17(3-2-10-27-24(33)14-32)5-8-22(20)29-15-30-25/h4-9,11-13,15,32H,10,14H2,1H3,(H,27,33)(H,29,30,31).

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

N-[3-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]-2-hydroxyacetamide has a molecular weight of 473.92 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]-2-hydroxyacetamide is sourced from PubChem (CID 22484278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).