2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol

C₃₀H₃₂N₆O₃S — CID 135971426

About 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol

2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol (PubChem CID 135971426) has the molecular formula C₃₀H₃₂N₆O₃S and a molecular weight of 556.69 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol
• PubChem CID: 135971426
• Molecular Formula: C₃₀H₃₂N₆O₃S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol
• SMILES: COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C30H32N6O3S/c1-35-11-13-36(14-12-35)10-5-15-39-27-17-22-24(18-26(27)38-2)31-19-32-29(22)33-20-8-9-21(25(37)16-20)30-34-23-6-3-4-7-28(23)40-30/h3-4,6-9,16-19,37H,5,10-15H2,1-2H3,(H,31,32,33)
• InChIKey: CYXVEZJWVJIFPJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol (CID 135971426) is 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol is COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol?

The InChIKey is CYXVEZJWVJIFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3S/c1-35-11-13-36(14-12-35)10-5-15-39-27-17-22-24(18-26(27)38-2)31-19-32-29(22)33-20-8-9-21(25(37)16-20)30-34-23-6-3-4-7-28(23)40-30/h3-4,6-9,16-19,37H,5,10-15H2,1-2H3,(H,31,32,33).

What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol?

2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol has a molecular weight of 556.69 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-5-[[7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenol is sourced from PubChem (CID 135971426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135971426 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.