N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide

C32H34BrN5O2 — CID 68704550

About N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide

N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide (PubChem CID 68704550) has the molecular formula C32H34BrN5O2 and a molecular weight of 600.56 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide
• PubChem CID: 68704550
• Molecular Formula: C32H34BrN5O2
• Molecular Weight: 600.56 g/mol
• Exact Mass: 599.19
• IUPAC Name: N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide
• SMILES: CN1CCC(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2NC(=O)C=Cc2ccccc2)CC1
• InChI: InChI=1S/C32H34BrN5O2/c1-38-16-14-24(15-17-38)9-6-18-40-30-21-28-27(32(35-22-34-28)36-26-11-5-10-25(33)19-26)20-29(30)37-31(39)13-12-23-7-3-2-4-8-23/h2-5,7-8,10-13,19-22,24H,6,9,14-18H2,1H3,(H,37,39)(H,34,35,36)
• InChIKey: LUTCZSRADBASFF-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.56
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide?

The IUPAC name of N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide (CID 68704550) is N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide?

The canonical SMILES for N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide is CN1CCC(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2NC(=O)C=Cc2ccccc2)CC1.

What is the InChIKey of N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide?

The InChIKey is LUTCZSRADBASFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN5O2/c1-38-16-14-24(15-17-38)9-6-18-40-30-21-28-27(32(35-22-34-28)36-26-11-5-10-25(33)19-26)20-29(30)37-31(39)13-12-23-7-3-2-4-8-23/h2-5,7-8,10-13,19-22,24H,6,9,14-18H2,1H3,(H,37,39)(H,34,35,36).

What are the key properties of N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide?

N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide has a molecular weight of 600.56 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 68704550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).