2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide

C27H32ClN7O4 — CID 68991658

About 2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide

2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide (PubChem CID 68991658) has the molecular formula C27H32ClN7O4 and a molecular weight of 554.05 g/mol. Its IUPAC name is 2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
• PubChem CID: 68991658
• Molecular Formula: C27H32ClN7O4
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide
• SMILES: CCN(CCO)CCCOc1cc2ncnc(N(c3cccc(Cl)c3)c3cc(CC(N)=O)[nH]n3)c2cc1OC
• InChI: InChI=1S/C27H32ClN7O4/c1-3-34(9-10-36)8-5-11-39-24-16-22-21(15-23(24)38-2)27(31-17-30-22)35(20-7-4-6-18(28)12-20)26-14-19(32-33-26)13-25(29)37/h4,6-7,12,14-17,36H,3,5,8-11,13H2,1-2H3,(H2,29,37)(H,32,33)
• InChIKey: DBLCADSBVBKDRF-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 142.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

The IUPAC name of 2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide (CID 68991658) is 2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

The canonical SMILES for 2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide is CCN(CCO)CCCOc1cc2ncnc(N(c3cccc(Cl)c3)c3cc(CC(N)=O)[nH]n3)c2cc1OC.

What is the InChIKey of 2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

The InChIKey is DBLCADSBVBKDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O4/c1-3-34(9-10-36)8-5-11-39-24-16-22-21(15-23(24)38-2)27(31-17-30-22)35(20-7-4-6-18(28)12-20)26-14-19(32-33-26)13-25(29)37/h4,6-7,12,14-17,36H,3,5,8-11,13H2,1-2H3,(H2,29,37)(H,32,33).

What are the key properties of 2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide?

2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide has a molecular weight of 554.05 g/mol, XLogP of 3.60, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chloro-N-[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]anilino)-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 68991658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).