4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C26H25ClFN5O2 — CID 123208503

About 4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 123208503) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: 4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 123208503
• Molecular Formula: C26H25ClFN5O2
• Molecular Weight: 493.97 g/mol
• Exact Mass: 493.17
• IUPAC Name: 4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C(C=CC(N)=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC1CCCO1
• InChI: InChI=1S/C26H25ClFN5O2/c1-33(2)24(9-10-25(29)34)19-14-20-23(12-16(19)5-7-18-4-3-11-35-18)30-15-31-26(20)32-17-6-8-22(28)21(27)13-17/h6,8-10,12-15,18,24H,3-4,11H2,1-2H3,(H2,29,34)(H,30,31,32)
• InChIKey: ADQFOTPYDWDXSZ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.97
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 123208503) is 4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for 4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for 4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C(C=CC(N)=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC1CCCO1.

What is the InChIKey of 4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is ADQFOTPYDWDXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c1-33(2)24(9-10-25(29)34)19-14-20-23(12-16(19)5-7-18-4-3-11-35-18)30-15-31-26(20)32-17-6-8-22(28)21(27)13-17/h6,8-10,12-15,18,24H,3-4,11H2,1-2H3,(H2,29,34)(H,30,31,32).

What are the key properties of 4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 493.97 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-chloro-4-fluoroanilino)-7-[2-(oxolan-2-yl)ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 123208503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).