4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine

C22H19ClFN5 — CID 156640089

About 4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine

4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine (PubChem CID 156640089) has the molecular formula C22H19ClFN5 and a molecular weight of 407.88 g/mol. Its IUPAC name is 4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine
• PubChem CID: 156640089
• Molecular Formula: C22H19ClFN5
• Molecular Weight: 407.88 g/mol
• Exact Mass: 407.13
• IUPAC Name: 4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine
• SMILES: CN1CC2CC2(C#Cc2cc3ncnc(Nc4cccc(Cl)c4F)c3cc2N)C1
• InChI: InChI=1S/C22H19ClFN5/c1-29-10-14-9-22(14,11-29)6-5-13-7-19-15(8-17(13)25)21(27-12-26-19)28-18-4-2-3-16(23)20(18)24/h2-4,7-8,12,14H,9-11,25H2,1H3,(H,26,27,28)
• InChIKey: UZSCHIFTGKHORQ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 67.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.88
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine?

The IUPAC name of 4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine (CID 156640089) is 4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine.

What is the SMILES notation for 4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine?

The canonical SMILES for 4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine is CN1CC2CC2(C#Cc2cc3ncnc(Nc4cccc(Cl)c4F)c3cc2N)C1.

What is the InChIKey of 4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine?

The InChIKey is UZSCHIFTGKHORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5/c1-29-10-14-9-22(14,11-29)6-5-13-7-19-15(8-17(13)25)21(27-12-26-19)28-18-4-2-3-16(23)20(18)24/h2-4,7-8,12,14H,9-11,25H2,1H3,(H,26,27,28).

What are the key properties of 4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine?

4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine has a molecular weight of 407.88 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-chloro-2-fluorophenyl)-7-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]quinazoline-4,6-diamine is sourced from PubChem (CID 156640089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).