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

C28H32BrN5O4 — CID 22269925

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

ethyl 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate (PubChem CID 22269925) has the molecular formula C28H32BrN5O4 and a molecular weight of 582.50 g/mol. Its IUPAC name is ethyl 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate
• PubChem CID: 22269925
• Molecular Formula: C28H32BrN5O4
• Molecular Weight: 582.50 g/mol
• Exact Mass: 581.16
• IUPAC Name: ethyl 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate
• SMILES: C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCN1CCCCC1C(=O)OCC
• InChI: InChI=1S/C28H32BrN5O4/c1-3-26(35)33-23-16-21-22(30-18-31-27(21)32-20-10-7-9-19(29)15-20)17-25(23)38-14-8-13-34-12-6-5-11-24(34)28(36)37-4-2/h3,7,9-10,15-18,24H,1,4-6,8,11-14H2,2H3,(H,33,35)(H,30,31,32)
• InChIKey: GMVZYRLINJLTOO-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.50
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate?

The IUPAC name of ethyl 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate (CID 22269925) is ethyl 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate.

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

The canonical SMILES for ethyl 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate is C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCN1CCCCC1C(=O)OCC.

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

The InChIKey is GMVZYRLINJLTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN5O4/c1-3-26(35)33-23-16-21-22(30-18-31-27(21)32-20-10-7-9-19(29)15-20)17-25(23)38-14-8-13-34-12-6-5-11-24(34)28(36)37-4-2/h3,7,9-10,15-18,24H,1,4-6,8,11-14H2,2H3,(H,33,35)(H,30,31,32).

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

ethyl 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate has a molecular weight of 582.50 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate is sourced from PubChem (CID 22269925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).