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

C23H26ClF3N6OS — CID 87602929

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

N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 87602929) has the molecular formula C23H26ClF3N6OS and a molecular weight of 527.02 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-trifluoroacetamide.

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-trifluoroacetamide
• PubChem CID: 87602929
• Molecular Formula: C23H26ClF3N6OS
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.15
• IUPAC Name: N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-2,2,2-trifluoroacetamide
• SMILES: CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CNC(=O)C(F)(F)F)cc4s3)n2)CC1
• InChI: InChI=1S/C23H26ClF3N6OS/c1-32-7-9-33(10-8-32)6-2-5-28-22-30-14-17(24)20(31-22)19-12-16-4-3-15(11-18(16)35-19)13-29-21(34)23(25,26)27/h3-4,11-12,14H,2,5-10,13H2,1H3,(H,29,34)(H,28,30,31)
• InChIKey: REVIQWHPOZTJNB-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-trifluoroacetamide?

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-trifluoroacetamide (CID 87602929) is N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-2,2,2-trifluoroacetamide.

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-trifluoroacetamide?

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-trifluoroacetamide is CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CNC(=O)C(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-trifluoroacetamide?

The InChIKey is REVIQWHPOZTJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N6OS/c1-32-7-9-33(10-8-32)6-2-5-28-22-30-14-17(24)20(31-22)19-12-16-4-3-15(11-18(16)35-19)13-29-21(34)23(25,26)27/h3-4,11-12,14H,2,5-10,13H2,1H3,(H,29,34)(H,28,30,31).

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-trifluoroacetamide?

N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 527.02 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-trifluoroacetamide is sourced from PubChem (CID 87602929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).