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

C26H29BrN6O5 — CID 22269988

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

methyl 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate (PubChem CID 22269988) has the molecular formula C26H29BrN6O5 and a molecular weight of 585.46 g/mol. Its IUPAC name is methyl 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate
• PubChem CID: 22269988
• Molecular Formula: C26H29BrN6O5
• Molecular Weight: 585.46 g/mol
• Exact Mass: 584.14
• IUPAC Name: methyl 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate
• SMILES: COC(=O)CN(C)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC
• InChI: InChI=1S/C26H29BrN6O5/c1-33(15-25(36)38-3)11-5-10-28-23(34)8-9-24(35)32-21-13-19-20(14-22(21)37-2)29-16-30-26(19)31-18-7-4-6-17(27)12-18/h4,6-9,12-14,16H,5,10-11,15H2,1-3H3,(H,28,34)(H,32,35)(H,29,30,31)/b9-8+
• InChIKey: VUBHKUSYFXMYSI-CMDGGOBGSA-N
• XLogP: 3.25
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.46
LogP ≤ 5	3.25
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 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate?

The IUPAC name of methyl 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate (CID 22269988) is methyl 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate.

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

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

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

The InChIKey is VUBHKUSYFXMYSI-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H29BrN6O5/c1-33(15-25(36)38-3)11-5-10-28-23(34)8-9-24(35)32-21-13-19-20(14-22(21)37-2)29-16-30-26(19)31-18-7-4-6-17(27)12-18/h4,6-9,12-14,16H,5,10-11,15H2,1-3H3,(H,28,34)(H,32,35)(H,29,30,31)/b9-8+.

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

methyl 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate has a molecular weight of 585.46 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate is sourced from PubChem (CID 22269988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).