[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane

C26H36BrN5O2 — CID 144797287

About [8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane

[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane (PubChem CID 144797287) has the molecular formula C26H36BrN5O2 and a molecular weight of 530.51 g/mol. Its IUPAC name is [8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane.

Molecular Properties

• Compound Name: [8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane
• PubChem CID: 144797287
• Molecular Formula: C26H36BrN5O2
• Molecular Weight: 530.51 g/mol
• Exact Mass: 529.21
• IUPAC Name: [8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane
• SMILES: CC.CC.CC(=O)OCc1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1Br
• InChI: InChI=1S/C22H24BrN5O2.2C2H6/c1-15(29)30-14-17-4-3-16-13-24-22(26-21(16)20(17)23)25-18-5-7-19(8-6-18)28-11-9-27(2)10-12-28;2*1-2/h3-8,13H,9-12,14H2,1-2H3,(H,24,25,26);2*1-2H3
• InChIKey: DOAGAJWJFSLYRL-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane?

The IUPAC name of [8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane (CID 144797287) is [8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane.

What is the SMILES notation for [8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane?

The canonical SMILES for [8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane is CC.CC.CC(=O)OCc1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1Br.

What is the InChIKey of [8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane?

The InChIKey is DOAGAJWJFSLYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O2.2C2H6/c1-15(29)30-14-17-4-3-16-13-24-22(26-21(16)20(17)23)25-18-5-7-19(8-6-18)28-11-9-27(2)10-12-28;2*1-2/h3-8,13H,9-12,14H2,1-2H3,(H,24,25,26);2*1-2H3.

What are the key properties of [8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane?

[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane has a molecular weight of 530.51 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane is sourced from PubChem (CID 144797287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).