N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide

C23H23BrF2N6O3 — CID 69101343

About N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 69101343) has the molecular formula C23H23BrF2N6O3 and a molecular weight of 549.38 g/mol. Its IUPAC name is N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 69101343
• Molecular Formula: C23H23BrF2N6O3
• Molecular Weight: 549.38 g/mol
• Exact Mass: 548.10
• IUPAC Name: N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(F)c3F)ncnc2cc1OCCNC(=O)CN(C)C
• InChI: InChI=1S/C23H23BrF2N6O3/c1-4-19(33)30-17-9-13-16(10-18(17)35-8-7-27-20(34)11-32(2)3)28-12-29-23(13)31-15-6-5-14(24)21(25)22(15)26/h4-6,9-10,12H,1,7-8,11H2,2-3H3,(H,27,34)(H,30,33)(H,28,29,31)
• InChIKey: ARBSTGKTOSHPOE-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.38
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide (CID 69101343) is N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(F)c3F)ncnc2cc1OCCNC(=O)CN(C)C.

What is the InChIKey of N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is ARBSTGKTOSHPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF2N6O3/c1-4-19(33)30-17-9-13-16(10-18(17)35-8-7-27-20(34)11-32(2)3)28-12-29-23(13)31-15-6-5-14(24)21(25)22(15)26/h4-6,9-10,12H,1,7-8,11H2,2-3H3,(H,27,34)(H,30,33)(H,28,29,31).

What are the key properties of N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 549.38 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 69101343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).