5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one

C27H30ClFN6O4 — CID 70133678

About 5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one

5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one (PubChem CID 70133678) has the molecular formula C27H30ClFN6O4 and a molecular weight of 557.03 g/mol. Its IUPAC name is 5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one.

Molecular Properties

• Compound Name: 5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one
• PubChem CID: 70133678
• Molecular Formula: C27H30ClFN6O4
• Molecular Weight: 557.03 g/mol
• Exact Mass: 556.20
• IUPAC Name: 5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one
• SMILES: Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCN1CCN(C(=O)C2CCC(=O)O2)CC1
• InChI: InChI=1S/C27H30ClFN6O4/c28-19-13-17(3-4-20(19)29)33-26-18-14-21(30)24(15-22(18)31-16-32-26)38-12-2-1-7-34-8-10-35(11-9-34)27(37)23-5-6-25(36)39-23/h3-4,13-16,23H,1-2,5-12,30H2,(H,31,32,33)
• InChIKey: YYVSCEOWTMPFJB-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 122.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.03
LogP ≤ 5	3.76
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 5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one?

The IUPAC name of 5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one (CID 70133678) is 5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one.

What is the SMILES notation for 5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one?

The canonical SMILES for 5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one is Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCN1CCN(C(=O)C2CCC(=O)O2)CC1.

What is the InChIKey of 5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one?

The InChIKey is YYVSCEOWTMPFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O4/c28-19-13-17(3-4-20(19)29)33-26-18-14-21(30)24(15-22(18)31-16-32-26)38-12-2-1-7-34-8-10-35(11-9-34)27(37)23-5-6-25(36)39-23/h3-4,13-16,23H,1-2,5-12,30H2,(H,31,32,33).

What are the key properties of 5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one?

5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one has a molecular weight of 557.03 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one is sourced from PubChem (CID 70133678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).