ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate

C26H32BrN5O3 — CID 22269882

About ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate

ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate (PubChem CID 22269882) has the molecular formula C26H32BrN5O3 and a molecular weight of 542.48 g/mol. Its IUPAC name is ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate
• PubChem CID: 22269882
• Molecular Formula: C26H32BrN5O3
• Molecular Weight: 542.48 g/mol
• Exact Mass: 541.17
• IUPAC Name: ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCC(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2N)CC1
• InChI: InChI=1S/C26H32BrN5O3/c1-2-34-25(33)16-32-10-8-18(9-11-32)5-4-12-35-24-15-23-21(14-22(24)28)26(30-17-29-23)31-20-7-3-6-19(27)13-20/h3,6-7,13-15,17-18H,2,4-5,8-12,16,28H2,1H3,(H,29,30,31)
• InChIKey: DULYCHNMGDEOJZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	5.15
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': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate (CID 22269882) is ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate.

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

The canonical SMILES for ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2N)CC1.

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

The InChIKey is DULYCHNMGDEOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O3/c1-2-34-25(33)16-32-10-8-18(9-11-32)5-4-12-35-24-15-23-21(14-22(24)28)26(30-17-29-23)31-20-7-3-6-19(27)13-20/h3,6-7,13-15,17-18H,2,4-5,8-12,16,28H2,1H3,(H,29,30,31).

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

ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate has a molecular weight of 542.48 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperidin-1-yl]acetate is sourced from PubChem (CID 22269882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).