4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide

C34H34BrFN6O — CID 175467773

About 4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide

4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide (PubChem CID 175467773) has the molecular formula C34H34BrFN6O and a molecular weight of 641.59 g/mol. Its IUPAC name is 4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide
• PubChem CID: 175467773
• Molecular Formula: C34H34BrFN6O
• Molecular Weight: 641.59 g/mol
• Exact Mass: 640.20
• IUPAC Name: 4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide
• SMILES: O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc2ncnc(Nc3cccc(Br)c3F)c2c1
• InChI: InChI=1S/C34H34BrFN6O/c35-26-12-9-15-30(31(26)36)42-33-25-20-22(16-17-27(25)39-21-40-33)34(43)38-19-8-2-1-7-18-37-32-23-10-3-5-13-28(23)41-29-14-6-4-11-24(29)32/h3,5,9-10,12-13,15-17,20-21H,1-2,4,6-8,11,14,18-19H2,(H,37,41)(H,38,43)(H,39,40,42)
• InChIKey: BPKVGSVJJYMQBZ-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.59
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide?

The IUPAC name of 4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide (CID 175467773) is 4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide.

What is the SMILES notation for 4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide?

The canonical SMILES for 4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide is O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc2ncnc(Nc3cccc(Br)c3F)c2c1.

What is the InChIKey of 4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide?

The InChIKey is BPKVGSVJJYMQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrFN6O/c35-26-12-9-15-30(31(26)36)42-33-25-20-22(16-17-27(25)39-21-40-33)34(43)38-19-8-2-1-7-18-37-32-23-10-3-5-13-28(23)41-29-14-6-4-11-24(29)32/h3,5,9-10,12-13,15-17,20-21H,1-2,4,6-8,11,14,18-19H2,(H,37,41)(H,38,43)(H,39,40,42).

What are the key properties of 4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide?

4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide has a molecular weight of 641.59 g/mol, XLogP of 8.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromo-2-fluoroanilino)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]quinazoline-6-carboxamide is sourced from PubChem (CID 175467773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).