4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one

C25H28ClFN6O3 — CID 11168250

About 4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one

4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one (PubChem CID 11168250) has the molecular formula C25H28ClFN6O3 and a molecular weight of 514.99 g/mol. Its IUPAC name is 4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one.

Molecular Properties

• Compound Name: 4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one
• PubChem CID: 11168250
• Molecular Formula: C25H28ClFN6O3
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.19
• IUPAC Name: 4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one
• SMILES: Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C2COC(=O)C2)CC1
• InChI: InChI=1S/C25H28ClFN6O3/c26-19-10-16(2-3-20(19)27)31-25-18-12-21(28)23(13-22(18)29-15-30-25)35-9-1-4-32-5-7-33(8-6-32)17-11-24(34)36-14-17/h2-3,10,12-13,15,17H,1,4-9,11,14,28H2,(H,29,30,31)
• InChIKey: ABZSYJUYLCYAHE-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	3.45
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 4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one?

The IUPAC name of 4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one (CID 11168250) is 4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one.

What is the SMILES notation for 4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one?

The canonical SMILES for 4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one is Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C2COC(=O)C2)CC1.

What is the InChIKey of 4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one?

The InChIKey is ABZSYJUYLCYAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O3/c26-19-10-16(2-3-20(19)27)31-25-18-12-21(28)23(13-22(18)29-15-30-25)35-9-1-4-32-5-7-33(8-6-32)17-11-24(34)36-14-17/h2-3,10,12-13,15,17H,1,4-9,11,14,28H2,(H,29,30,31).

What are the key properties of 4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one?

4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one has a molecular weight of 514.99 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one is sourced from PubChem (CID 11168250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).