6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile

C28H29F3N6O2S — CID 44586569

About 6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile

6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile (PubChem CID 44586569) has the molecular formula C28H29F3N6O2S and a molecular weight of 570.64 g/mol. Its IUPAC name is 6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile
• PubChem CID: 44586569
• Molecular Formula: C28H29F3N6O2S
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.20
• IUPAC Name: 6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile
• SMILES: Cc1cc2c(Nc3nc4ccc(OCC(F)(F)F)cc4s3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C28H29F3N6O2S/c1-18-12-21-23(14-24(18)38-11-3-6-37-9-7-36(2)8-10-37)33-16-19(15-32)26(21)35-27-34-22-5-4-20(13-25(22)40-27)39-17-28(29,30)31/h4-5,12-14,16H,3,6-11,17H2,1-2H3,(H,33,34,35)
• InChIKey: DNSDNANAKINQNB-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 86.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	5.73
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 6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile (CID 44586569) is 6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile is Cc1cc2c(Nc3nc4ccc(OCC(F)(F)F)cc4s3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of 6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile?

The InChIKey is DNSDNANAKINQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2S/c1-18-12-21-23(14-24(18)38-11-3-6-37-9-7-36(2)8-10-37)33-16-19(15-32)26(21)35-27-34-22-5-4-20(13-25(22)40-27)39-17-28(29,30)31/h4-5,12-14,16H,3,6-11,17H2,1-2H3,(H,33,34,35).

What are the key properties of 6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile?

6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile has a molecular weight of 570.64 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 44586569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).