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

C28H31BrN6O4 — CID 22270030

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

ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate (PubChem CID 22270030) has the molecular formula C28H31BrN6O4 and a molecular weight of 595.50 g/mol. Its IUPAC name is ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate
• PubChem CID: 22270030
• Molecular Formula: C28H31BrN6O4
• Molecular Weight: 595.50 g/mol
• Exact Mass: 594.16
• IUPAC Name: ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)C1CCCN1CCCNC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
• InChI: InChI=1S/C28H31BrN6O4/c1-2-39-28(38)24-8-4-14-35(24)15-5-13-30-25(36)11-12-26(37)33-21-9-10-23-22(17-21)27(32-18-31-23)34-20-7-3-6-19(29)16-20/h3,6-7,9-12,16-18,24H,2,4-5,8,13-15H2,1H3,(H,30,36)(H,33,37)(H,31,32,34)/b12-11+
• InChIKey: FXYUUZBGILFJAN-VAWYXSNFSA-N
• XLogP: 4.16
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.50
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate?

The IUPAC name of ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate (CID 22270030) is ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)quinazolin-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)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1CCCNC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.

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

The InChIKey is FXYUUZBGILFJAN-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H31BrN6O4/c1-2-39-28(38)24-8-4-14-35(24)15-5-13-30-25(36)11-12-26(37)33-21-9-10-23-22(17-21)27(32-18-31-23)34-20-7-3-6-19(29)16-20/h3,6-7,9-12,16-18,24H,2,4-5,8,13-15H2,1H3,(H,30,36)(H,33,37)(H,31,32,34)/b12-11+.

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

ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate has a molecular weight of 595.50 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 22270030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).