N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide

C25H30ClF2N5O3 — CID 144516017

About N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide

N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide (PubChem CID 144516017) has the molecular formula C25H30ClF2N5O3 and a molecular weight of 522.00 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide
• PubChem CID: 144516017
• Molecular Formula: C25H30ClF2N5O3
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide
• SMILES: CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C(F)C(C)COCCN(C)C
• InChI: InChI=1S/C25H30ClF2N5O3/c1-5-36-22-12-20-17(24(30-14-29-20)31-16-6-7-19(27)18(26)10-16)11-21(22)32-25(34)23(28)15(2)13-35-9-8-33(3)4/h6-7,10-12,14-15,23H,5,8-9,13H2,1-4H3,(H,32,34)(H,29,30,31)
• InChIKey: LXEPGWOSSCTDIF-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide (CID 144516017) is N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C(F)C(C)COCCN(C)C.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide?

The InChIKey is LXEPGWOSSCTDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF2N5O3/c1-5-36-22-12-20-17(24(30-14-29-20)31-16-6-7-19(27)18(26)10-16)11-21(22)32-25(34)23(28)15(2)13-35-9-8-33(3)4/h6-7,10-12,14-15,23H,5,8-9,13H2,1-4H3,(H,32,34)(H,29,30,31).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide?

N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide has a molecular weight of 522.00 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methylbutanamide is sourced from PubChem (CID 144516017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).