ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate

C29H33BrN6O5 — CID 22270142

About ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate

ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate (PubChem CID 22270142) has the molecular formula C29H33BrN6O5 and a molecular weight of 625.52 g/mol. Its IUPAC name is ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate
• PubChem CID: 22270142
• Molecular Formula: C29H33BrN6O5
• Molecular Weight: 625.52 g/mol
• Exact Mass: 624.17
• IUPAC Name: ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)C1CCCN1CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC
• InChI: InChI=1S/C29H33BrN6O5/c1-3-41-29(39)24-9-5-13-36(24)14-6-12-31-26(37)10-11-27(38)35-23-16-21-22(17-25(23)40-2)32-18-33-28(21)34-20-8-4-7-19(30)15-20/h4,7-8,10-11,15-18,24H,3,5-6,9,12-14H2,1-2H3,(H,31,37)(H,35,38)(H,32,33,34)/b11-10+
• InChIKey: BSDBHTIWRIDLAE-ZHACJKMWSA-N
• XLogP: 4.17
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.52
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate?

The IUPAC name of ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate (CID 22270142) is ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC.

What is the InChIKey of ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate?

The InChIKey is BSDBHTIWRIDLAE-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H33BrN6O5/c1-3-41-29(39)24-9-5-13-36(24)14-6-12-31-26(37)10-11-27(38)35-23-16-21-22(17-25(23)40-2)32-18-33-28(21)34-20-8-4-7-19(30)15-20/h4,7-8,10-11,15-18,24H,3,5-6,9,12-14H2,1-2H3,(H,31,37)(H,35,38)(H,32,33,34)/b11-10+.

What are the key properties of ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate?

ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate has a molecular weight of 625.52 g/mol, XLogP of 4.17, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 22270142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).