N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H26ClFN4O9 — CID 25025793

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 25025793) has the molecular formula C30H26ClFN4O9 and a molecular weight of 641.01 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 25025793
• Molecular Formula: C30H26ClFN4O9
• Molecular Weight: 641.01 g/mol
• Exact Mass: 640.14
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H18ClFN4O2.C6H8O7/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: HDGJTNINZILPSE-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 208.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.01
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 25025793) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid is C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is HDGJTNINZILPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O2.C6H8O7/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 641.01 g/mol, XLogP of 4.62, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 25025793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).