N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine

C20H15ClFN5O2 — CID 156640000

About N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine

N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine (PubChem CID 156640000) has the molecular formula C20H15ClFN5O2 and a molecular weight of 411.82 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine
• PubChem CID: 156640000
• Molecular Formula: C20H15ClFN5O2
• Molecular Weight: 411.82 g/mol
• Exact Mass: 411.09
• IUPAC Name: N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine
• SMILES: CC1(C#Cc2cc3ncnc(Nc4cccc(Cl)c4F)c3cc2[N+](=O)[O-])CNC1
• InChI: InChI=1S/C20H15ClFN5O2/c1-20(9-23-10-20)6-5-12-7-16-13(8-17(12)27(28)29)19(25-11-24-16)26-15-4-2-3-14(21)18(15)22/h2-4,7-8,11,23H,9-10H2,1H3,(H,24,25,26)
• InChIKey: UETIFIAKSKZAFU-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 92.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.82
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine?

The IUPAC name of N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine (CID 156640000) is N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine.

What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine?

The canonical SMILES for N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine is CC1(C#Cc2cc3ncnc(Nc4cccc(Cl)c4F)c3cc2[N+](=O)[O-])CNC1.

What is the InChIKey of N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine?

The InChIKey is UETIFIAKSKZAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O2/c1-20(9-23-10-20)6-5-12-7-16-13(8-17(12)27(28)29)19(25-11-24-16)26-15-4-2-3-14(21)18(15)22/h2-4,7-8,11,23H,9-10H2,1H3,(H,24,25,26).

What are the key properties of N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine?

N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine has a molecular weight of 411.82 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 156640000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).