N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride

C22H32Cl4N6O2S2 — CID 68905289

About N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride

N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride (PubChem CID 68905289) has the molecular formula C22H32Cl4N6O2S2 and a molecular weight of 618.48 g/mol. Its IUPAC name is N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride.

Molecular Properties

• Compound Name: N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride
• PubChem CID: 68905289
• Molecular Formula: C22H32Cl4N6O2S2
• Molecular Weight: 618.48 g/mol
• Exact Mass: 616.08
• IUPAC Name: N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride
• SMILES: CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CNS(C)(=O)=O)cc4s3)n2)CC1.Cl.Cl.Cl
• InChI: InChI=1S/C22H29ClN6O2S2.3ClH/c1-28-8-10-29(11-9-28)7-3-6-24-22-25-15-18(23)21(27-22)20-13-17-5-4-16(12-19(17)32-20)14-26-33(2,30)31;;;/h4-5,12-13,15,26H,3,6-11,14H2,1-2H3,(H,24,25,27);3*1H
• InChIKey: LWMSKVZFTVPPKE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.48
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride?

The IUPAC name of N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride (CID 68905289) is N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride.

What is the SMILES notation for N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride?

The canonical SMILES for N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride is CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CNS(C)(=O)=O)cc4s3)n2)CC1.Cl.Cl.Cl.

What is the InChIKey of N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride?

The InChIKey is LWMSKVZFTVPPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2S2.3ClH/c1-28-8-10-29(11-9-28)7-3-6-24-22-25-15-18(23)21(27-22)20-13-17-5-4-16(12-19(17)32-20)14-26-33(2,30)31;;;/h4-5,12-13,15,26H,3,6-11,14H2,1-2H3,(H,24,25,27);3*1H.

What are the key properties of N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride?

N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride has a molecular weight of 618.48 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]methanesulfonamide;trihydrochloride is sourced from PubChem (CID 68905289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).