N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-2,2,2-trifluoroethanesulfonamide

C23H28ClF3N6O2S2 — CID 91606192

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

N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 91606192) has the molecular formula C23H28ClF3N6O2S2 and a molecular weight of 577.10 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]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

• Compound Name: N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-2,2,2-trifluoroethanesulfonamide
• PubChem CID: 91606192
• Molecular Formula: C23H28ClF3N6O2S2
• Molecular Weight: 577.10 g/mol
• Exact Mass: 576.14
• IUPAC Name: N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-2,2,2-trifluoroethanesulfonamide
• SMILES: CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CNS(=O)(=O)CC(F)(F)F)cc4s3)n2)CC1
• InChI: InChI=1S/C23H28ClF3N6O2S2/c1-32-7-9-33(10-8-32)6-2-5-28-22-29-14-18(24)21(31-22)20-12-17-4-3-16(11-19(17)36-20)13-30-37(34,35)15-23(25,26)27/h3-4,11-12,14,30H,2,5-10,13,15H2,1H3,(H,28,29,31)
• InChIKey: MQNJQAKFCFYRFF-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.10
LogP ≤ 5	4.04
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]-2,2,2-trifluoroethanesulfonamide?

The IUPAC name of N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-2,2,2-trifluoroethanesulfonamide (CID 91606192) is N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-2,2,2-trifluoroethanesulfonamide.

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]-2,2,2-trifluoroethanesulfonamide?

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

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

The InChIKey is MQNJQAKFCFYRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N6O2S2/c1-32-7-9-33(10-8-32)6-2-5-28-22-29-14-18(24)21(31-22)20-12-17-4-3-16(11-19(17)36-20)13-30-37(34,35)15-23(25,26)27/h3-4,11-12,14,30H,2,5-10,13,15H2,1H3,(H,28,29,31).

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]-2,2,2-trifluoroethanesulfonamide?

N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 577.10 g/mol, XLogP of 4.04, 10 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]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 91606192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).