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

C29H33BrN6O5 — CID 22270129

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

methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate (PubChem CID 22270129) has the molecular formula C29H33BrN6O5 and a molecular weight of 625.52 g/mol. Its IUPAC name is methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate
• PubChem CID: 22270129
• Molecular Formula: C29H33BrN6O5
• Molecular Weight: 625.52 g/mol
• Exact Mass: 624.17
• IUPAC Name: methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate
• SMILES: COC(=O)C1CCCCN1CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC
• InChI: InChI=1S/C29H33BrN6O5/c1-40-25-17-22-21(28(33-18-32-22)34-20-8-5-7-19(30)15-20)16-23(25)35-27(38)11-10-26(37)31-12-6-14-36-13-4-3-9-24(36)29(39)41-2/h5,7-8,10-11,15-18,24H,3-4,6,9,12-14H2,1-2H3,(H,31,37)(H,35,38)(H,32,33,34)/b11-10+
• InChIKey: SDXSRZIXZXXPIK-ZHACJKMWSA-N
• XLogP: 4.17
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• 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 methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate?

The IUPAC name of methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate (CID 22270129) is methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate.

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

The canonical SMILES for methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC.

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

The InChIKey is SDXSRZIXZXXPIK-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H33BrN6O5/c1-40-25-17-22-21(28(33-18-32-22)34-20-8-5-7-19(30)15-20)16-23(25)35-27(38)11-10-26(37)31-12-6-14-36-13-4-3-9-24(36)29(39)41-2/h5,7-8,10-11,15-18,24H,3-4,6,9,12-14H2,1-2H3,(H,31,37)(H,35,38)(H,32,33,34)/b11-10+.

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

methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate has a molecular weight of 625.52 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate is sourced from PubChem (CID 22270129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).