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

C31H28BrFN6O — CID 175467774

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

4-(3-bromo-2-fluoroanilino)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]quinazoline-6-carboxamide (PubChem CID 175467774) has the molecular formula C31H28BrFN6O and a molecular weight of 599.51 g/mol. Its IUPAC name is 4-(3-bromo-2-fluoroanilino)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]quinazoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(3-bromo-2-fluoroanilino)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]quinazoline-6-carboxamide
• PubChem CID: 175467774
• Molecular Formula: C31H28BrFN6O
• Molecular Weight: 599.51 g/mol
• Exact Mass: 598.15
• IUPAC Name: 4-(3-bromo-2-fluoroanilino)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]quinazoline-6-carboxamide
• SMILES: O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc2ncnc(Nc3cccc(Br)c3F)c2c1
• InChI: InChI=1S/C31H28BrFN6O/c32-23-9-5-12-27(28(23)33)39-30-22-17-19(13-14-24(22)36-18-37-30)31(40)35-16-6-15-34-29-20-7-1-3-10-25(20)38-26-11-4-2-8-21(26)29/h1,3,5,7,9-10,12-14,17-18H,2,4,6,8,11,15-16H2,(H,34,38)(H,35,40)(H,36,37,39)
• InChIKey: ALODCMWEQAENTF-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.51
LogP ≤ 5	6.93
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-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]quinazoline-6-carboxamide?

The IUPAC name of 4-(3-bromo-2-fluoroanilino)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]quinazoline-6-carboxamide (CID 175467774) is 4-(3-bromo-2-fluoroanilino)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]quinazoline-6-carboxamide.

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

The canonical SMILES for 4-(3-bromo-2-fluoroanilino)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]quinazoline-6-carboxamide is O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc2ncnc(Nc3cccc(Br)c3F)c2c1.

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

The InChIKey is ALODCMWEQAENTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrFN6O/c32-23-9-5-12-27(28(23)33)39-30-22-17-19(13-14-24(22)36-18-37-30)31(40)35-16-6-15-34-29-20-7-1-3-10-25(20)38-26-11-4-2-8-21(26)29/h1,3,5,7,9-10,12-14,17-18H,2,4,6,8,11,15-16H2,(H,34,38)(H,35,40)(H,36,37,39).

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

4-(3-bromo-2-fluoroanilino)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]quinazoline-6-carboxamide has a molecular weight of 599.51 g/mol, XLogP of 6.93, 8 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-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]quinazoline-6-carboxamide is sourced from PubChem (CID 175467774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).