cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate

C26H28BrN5O4 — CID 54148841

About cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate

cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate (PubChem CID 54148841) has the molecular formula C26H28BrN5O4 and a molecular weight of 554.45 g/mol. Its IUPAC name is cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate.

Molecular Properties

• Compound Name: cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
• PubChem CID: 54148841
• Molecular Formula: C26H28BrN5O4
• Molecular Weight: 554.45 g/mol
• Exact Mass: 553.13
• IUPAC Name: cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
• SMILES: COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)C=CCN(C)CC(=O)OCC1CC1
• InChI: InChI=1S/C26H28BrN5O4/c1-32(14-25(34)36-15-17-8-9-17)10-4-7-24(33)31-22-12-20-21(13-23(22)35-2)28-16-29-26(20)30-19-6-3-5-18(27)11-19/h3-7,11-13,16-17H,8-10,14-15H2,1-2H3,(H,31,33)(H,28,29,30)
• InChIKey: OGHQHNCWNFGXPL-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.45
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

The IUPAC name of cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate (CID 54148841) is cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate.

What is the SMILES notation for cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

The canonical SMILES for cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate is COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)C=CCN(C)CC(=O)OCC1CC1.

What is the InChIKey of cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

The InChIKey is OGHQHNCWNFGXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN5O4/c1-32(14-25(34)36-15-17-8-9-17)10-4-7-24(33)31-22-12-20-21(13-23(22)35-2)28-16-29-26(20)30-19-6-3-5-18(27)11-19/h3-7,11-13,16-17H,8-10,14-15H2,1-2H3,(H,31,33)(H,28,29,30).

What are the key properties of cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate has a molecular weight of 554.45 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate is sourced from PubChem (CID 54148841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).