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

C28H33BrN6O4 — CID 11490307

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

ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate (PubChem CID 11490307) has the molecular formula C28H33BrN6O4 and a molecular weight of 597.51 g/mol. Its IUPAC name is ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
• PubChem CID: 11490307
• Molecular Formula: C28H33BrN6O4
• Molecular Weight: 597.51 g/mol
• Exact Mass: 596.17
• IUPAC Name: ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
• SMILES: C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCN1CCN(CC(=O)OCC)CC1
• InChI: InChI=1S/C28H33BrN6O4/c1-3-26(36)33-24-16-22-23(30-19-31-28(22)32-21-8-5-7-20(29)15-21)17-25(24)39-14-6-9-34-10-12-35(13-11-34)18-27(37)38-4-2/h3,5,7-8,15-17,19H,1,4,6,9-14,18H2,2H3,(H,33,36)(H,30,31,32)
• InChIKey: KTRMJZKBFCFXLV-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.51
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
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 ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate (CID 11490307) is ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate.

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

The canonical SMILES for ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate is C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCN1CCN(CC(=O)OCC)CC1.

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

The InChIKey is KTRMJZKBFCFXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN6O4/c1-3-26(36)33-24-16-22-23(30-19-31-28(22)32-21-8-5-7-20(29)15-21)17-25(24)39-14-6-9-34-10-12-35(13-11-34)18-27(37)38-4-2/h3,5,7-8,15-17,19H,1,4,6,9-14,18H2,2H3,(H,33,36)(H,30,31,32).

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

ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate has a molecular weight of 597.51 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate is sourced from PubChem (CID 11490307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).