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

C25H28BrN5O4 — CID 70206753

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

propyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate (PubChem CID 70206753) has the molecular formula C25H28BrN5O4 and a molecular weight of 542.43 g/mol. Its IUPAC name is propyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate.

Molecular Properties

• Compound Name: propyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate
• PubChem CID: 70206753
• Molecular Formula: C25H28BrN5O4
• Molecular Weight: 542.43 g/mol
• Exact Mass: 541.13
• IUPAC Name: propyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate
• SMILES: CCCOC(=O)CN(C)C(=O)C=CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC
• InChI: InChI=1S/C25H28BrN5O4/c1-4-11-35-24(33)15-31(2)23(32)9-6-10-27-21-13-19-20(14-22(21)34-3)28-16-29-25(19)30-18-8-5-7-17(26)12-18/h5-9,12-14,16,27H,4,10-11,15H2,1-3H3,(H,28,29,30)
• InChIKey: HWMUXVNSUIUJHW-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
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 propyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate?

The IUPAC name of propyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate (CID 70206753) is propyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate.

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

The canonical SMILES for propyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate is CCCOC(=O)CN(C)C(=O)C=CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC.

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

The InChIKey is HWMUXVNSUIUJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O4/c1-4-11-35-24(33)15-31(2)23(32)9-6-10-27-21-13-19-20(14-22(21)34-3)28-16-29-25(19)30-18-8-5-7-17(26)12-18/h5-9,12-14,16,27H,4,10-11,15H2,1-3H3,(H,28,29,30).

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

propyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate has a molecular weight of 542.43 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 propyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate is sourced from PubChem (CID 70206753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).