ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate

C27H35BrN6O3 — CID 22269897

About ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate

ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate (PubChem CID 22269897) has the molecular formula C27H35BrN6O3 and a molecular weight of 571.52 g/mol. Its IUPAC name is ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate
• PubChem CID: 22269897
• Molecular Formula: C27H35BrN6O3
• Molecular Weight: 571.52 g/mol
• Exact Mass: 570.20
• IUPAC Name: ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate
• SMILES: CCOC(=O)CCCN1CCN(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2N)CC1
• InChI: InChI=1S/C27H35BrN6O3/c1-2-36-26(35)8-4-9-33-11-13-34(14-12-33)10-5-15-37-25-18-24-22(17-23(25)29)27(31-19-30-24)32-21-7-3-6-20(28)16-21/h3,6-7,16-19H,2,4-5,8-15,29H2,1H3,(H,30,31,32)
• InChIKey: XNFZMDQJJVGHFD-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	4.45
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': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate (CID 22269897) is ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate.

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

The canonical SMILES for ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate is CCOC(=O)CCCN1CCN(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2N)CC1.

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

The InChIKey is XNFZMDQJJVGHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN6O3/c1-2-36-26(35)8-4-9-33-11-13-34(14-12-33)10-5-15-37-25-18-24-22(17-23(25)29)27(31-19-30-24)32-21-7-3-6-20(28)16-21/h3,6-7,16-19H,2,4-5,8-15,29H2,1H3,(H,30,31,32).

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

ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate has a molecular weight of 571.52 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 22269897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).