cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate

C28H32BrN5O4 — CID 70204035

About cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate

cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate (PubChem CID 70204035) has the molecular formula C28H32BrN5O4 and a molecular weight of 582.50 g/mol. Its IUPAC name is cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate.

Molecular Properties

• Compound Name: cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate
• PubChem CID: 70204035
• Molecular Formula: C28H32BrN5O4
• Molecular Weight: 582.50 g/mol
• Exact Mass: 581.16
• IUPAC Name: cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate
• SMILES: COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NCC=CC(=O)N(C)CC(=O)OC1CCCCC1
• InChI: InChI=1S/C28H32BrN5O4/c1-34(17-27(36)38-21-10-4-3-5-11-21)26(35)12-7-13-30-24-15-22-23(16-25(24)37-2)31-18-32-28(22)33-20-9-6-8-19(29)14-20/h6-9,12,14-16,18,21,30H,3-5,10-11,13,17H2,1-2H3,(H,31,32,33)
• InChIKey: ARQSAMXOIHCPQZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.50
LogP ≤ 5	5.45
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 cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate?

The IUPAC name of cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate (CID 70204035) is cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate.

What is the SMILES notation for cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate?

The canonical SMILES for cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate is COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NCC=CC(=O)N(C)CC(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate?

The InChIKey is ARQSAMXOIHCPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN5O4/c1-34(17-27(36)38-21-10-4-3-5-11-21)26(35)12-7-13-30-24-15-22-23(16-25(24)37-2)31-18-32-28(22)33-20-9-6-8-19(29)14-20/h6-9,12,14-16,18,21,30H,3-5,10-11,13,17H2,1-2H3,(H,31,32,33).

What are the key properties of cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate?

cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate has a molecular weight of 582.50 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate is sourced from PubChem (CID 70204035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).