[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium

C26H27ClFN8O4+ — CID 75243951

About [4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium

[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium (PubChem CID 75243951) has the molecular formula C26H27ClFN8O4+ and a molecular weight of 570.01 g/mol. Its IUPAC name is [4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: [4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
• PubChem CID: 75243951
• Molecular Formula: C26H27ClFN8O4+
• Molecular Weight: 570.01 g/mol
• Exact Mass: 569.18
• IUPAC Name: [4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CC[N+](C)(C)Cc1c([N+](=O)[O-])ncn1C
• InChI: InChI=1S/C26H26ClFN8O4/c1-34-15-31-26(35(38)39)22(34)13-36(2,3)9-5-6-24(37)33-21-11-17-20(12-23(21)40-4)29-14-30-25(17)32-16-7-8-19(28)18(27)10-16/h5-8,10-12,14-15H,9,13H2,1-4H3,(H-,29,30,32,33,37)/p+1
• InChIKey: AIAOQOVTBNCUOT-UHFFFAOYSA-O
• XLogP: 4.59
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.01
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

The IUPAC name of [4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium (CID 75243951) is [4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium.

What is the SMILES notation for [4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

The canonical SMILES for [4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CC[N+](C)(C)Cc1c([N+](=O)[O-])ncn1C.

What is the InChIKey of [4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

The InChIKey is AIAOQOVTBNCUOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26ClFN8O4/c1-34-15-31-26(35(38)39)22(34)13-36(2,3)9-5-6-24(37)33-21-11-17-20(12-23(21)40-4)29-14-30-25(17)32-16-7-8-19(28)18(27)10-16/h5-8,10-12,14-15H,9,13H2,1-4H3,(H-,29,30,32,33,37)/p+1.

What are the key properties of [4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium has a molecular weight of 570.01 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium is sourced from PubChem (CID 75243951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).