ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate

C25H26BrN5O4 — CID 22269934

About ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate

ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate (PubChem CID 22269934) has the molecular formula C25H26BrN5O4 and a molecular weight of 540.42 g/mol. Its IUPAC name is ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate
• PubChem CID: 22269934
• Molecular Formula: C25H26BrN5O4
• Molecular Weight: 540.42 g/mol
• Exact Mass: 539.12
• IUPAC Name: ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate
• SMILES: CCOC(=O)CCN(C)CC#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC
• InChI: InChI=1S/C25H26BrN5O4/c1-4-35-24(33)10-12-31(2)11-6-9-23(32)30-21-14-19-20(15-22(21)34-3)27-16-28-25(19)29-18-8-5-7-17(26)13-18/h5,7-8,13-16H,4,10-12H2,1-3H3,(H,30,32)(H,27,28,29)
• InChIKey: UOCBOEMDTWNKHS-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.42
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate?

The IUPAC name of ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate (CID 22269934) is ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate.

What is the SMILES notation for ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate?

The canonical SMILES for ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate is CCOC(=O)CCN(C)CC#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC.

What is the InChIKey of ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate?

The InChIKey is UOCBOEMDTWNKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O4/c1-4-35-24(33)10-12-31(2)11-6-9-23(32)30-21-14-19-20(15-22(21)34-3)27-16-28-25(19)29-18-8-5-7-17(26)13-18/h5,7-8,13-16H,4,10-12H2,1-3H3,(H,30,32)(H,27,28,29).

What are the key properties of ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate?

ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate has a molecular weight of 540.42 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-ynyl]-methylamino]propanoate is sourced from PubChem (CID 22269934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).