7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine

C31H31F3N6O2S — CID 46225649

About 7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine

7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine (PubChem CID 46225649) has the molecular formula C31H31F3N6O2S and a molecular weight of 608.69 g/mol. Its IUPAC name is 7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine
• PubChem CID: 46225649
• Molecular Formula: C31H31F3N6O2S
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.22
• IUPAC Name: 7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C31H31F3N6O2S/c1-39-11-13-40(14-12-39)10-3-15-42-27-17-23-24(18-26(27)41-2)35-19-36-29(23)37-22-7-4-20(5-8-22)30-38-25-16-21(31(32,33)34)6-9-28(25)43-30/h4-9,16-19H,3,10-15H2,1-2H3,(H,35,36,37)
• InChIKey: AXMDZPQSJQHLHJ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine (CID 46225649) is 7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine.

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

The canonical SMILES for 7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1.

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

The InChIKey is AXMDZPQSJQHLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2S/c1-39-11-13-40(14-12-39)10-3-15-42-27-17-23-24(18-26(27)41-2)35-19-36-29(23)37-22-7-4-20(5-8-22)30-38-25-16-21(31(32,33)34)6-9-28(25)43-30/h4-9,16-19H,3,10-15H2,1-2H3,(H,35,36,37).

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

7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine has a molecular weight of 608.69 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine is sourced from PubChem (CID 46225649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).