ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate

C29H35BrN6O4 — CID 56997297

About ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate

ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate (PubChem CID 56997297) has the molecular formula C29H35BrN6O4 and a molecular weight of 611.54 g/mol. Its IUPAC name is ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate
• PubChem CID: 56997297
• Molecular Formula: C29H35BrN6O4
• Molecular Weight: 611.54 g/mol
• Exact Mass: 610.19
• IUPAC Name: ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate
• SMILES: C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC(CC)N1CCN(CCC(=O)OCC)CC1
• InChI: InChI=1S/C29H35BrN6O4/c1-4-26(37)34-24-17-22-23(31-19-32-29(22)33-21-9-7-8-20(30)16-21)18-25(24)40-27(5-2)36-14-12-35(13-15-36)11-10-28(38)39-6-3/h4,7-9,16-19,27H,1,5-6,10-15H2,2-3H3,(H,34,37)(H,31,32,33)
• InChIKey: OTFZUJCPKLOHBI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.54
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate (CID 56997297) is ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate is C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC(CC)N1CCN(CCC(=O)OCC)CC1.

What is the InChIKey of ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate?

The InChIKey is OTFZUJCPKLOHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN6O4/c1-4-26(37)34-24-17-22-23(31-19-32-29(22)33-21-9-7-8-20(30)16-21)18-25(24)40-27(5-2)36-14-12-35(13-15-36)11-10-28(38)39-6-3/h4,7-9,16-19,27H,1,5-6,10-15H2,2-3H3,(H,34,37)(H,31,32,33).

What are the key properties of ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate?

ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate has a molecular weight of 611.54 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 56997297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).