9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

C22H21BrFN7S — CID 71529692

About 9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (PubChem CID 71529692) has the molecular formula C22H21BrFN7S and a molecular weight of 514.43 g/mol. Its IUPAC name is 9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.

Molecular Properties

• Compound Name: 9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
• PubChem CID: 71529692
• Molecular Formula: C22H21BrFN7S
• Molecular Weight: 514.43 g/mol
• Exact Mass: 513.07
• IUPAC Name: 9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
• SMILES: N/C(=N\CCN1CCCC1)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1
• InChI: InChI=1S/C22H21BrFN7S/c23-13-3-4-15(14(24)11-13)29-21-18-16(27-12-28-21)5-6-17-19(18)32-22(30-17)20(25)26-7-10-31-8-1-2-9-31/h3-6,11-12H,1-2,7-10H2,(H2,25,26)(H,27,28,29)
• InChIKey: WPDYLGLRRQWSKA-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 92.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?

The IUPAC name of 9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (CID 71529692) is 9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.

What is the SMILES notation for 9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?

The canonical SMILES for 9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is N/C(=N\CCN1CCCC1)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1.

What is the InChIKey of 9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?

The InChIKey is WPDYLGLRRQWSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN7S/c23-13-3-4-15(14(24)11-13)29-21-18-16(27-12-28-21)5-6-17-19(18)32-22(30-17)20(25)26-7-10-31-8-1-2-9-31/h3-6,11-12H,1-2,7-10H2,(H2,25,26)(H,27,28,29).

What are the key properties of 9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?

9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide has a molecular weight of 514.43 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is sourced from PubChem (CID 71529692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).