N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide

C24H25BrFN5O2 — CID 90282676

About N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide

N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide (PubChem CID 90282676) has the molecular formula C24H25BrFN5O2 and a molecular weight of 514.40 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide
• PubChem CID: 90282676
• Molecular Formula: C24H25BrFN5O2
• Molecular Weight: 514.40 g/mol
• Exact Mass: 513.12
• IUPAC Name: N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC(C)C1CCNCC1
• InChI: InChI=1S/C24H25BrFN5O2/c1-14(26)24(32)31-21-11-19-20(12-22(21)33-15(2)16-6-8-27-9-7-16)28-13-29-23(19)30-18-5-3-4-17(25)10-18/h3-5,10-13,15-16,27H,1,6-9H2,2H3,(H,31,32)(H,28,29,30)
• InChIKey: PNGVVMBUKMAMMC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.40
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide (CID 90282676) is N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide.

What is the SMILES notation for N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide?

The canonical SMILES for N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC(C)C1CCNCC1.

What is the InChIKey of N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide?

The InChIKey is PNGVVMBUKMAMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN5O2/c1-14(26)24(32)31-21-11-19-20(12-22(21)33-15(2)16-6-8-27-9-7-16)28-13-29-23(19)30-18-5-3-4-17(25)10-18/h3-5,10-13,15-16,27H,1,6-9H2,2H3,(H,31,32)(H,28,29,30).

What are the key properties of N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide?

N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide has a molecular weight of 514.40 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 90282676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).