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

C24H31ClN6O2S2 — CID 91243144

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

N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]cyclopropanesulfonamide (PubChem CID 91243144) has the molecular formula C24H31ClN6O2S2 and a molecular weight of 535.14 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]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]cyclopropanesulfonamide
• PubChem CID: 91243144
• Molecular Formula: C24H31ClN6O2S2
• Molecular Weight: 535.14 g/mol
• Exact Mass: 534.16
• IUPAC Name: N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]cyclopropanesulfonamide
• SMILES: CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CNS(=O)(=O)C5CC5)cc4s3)n2)CC1
• InChI: InChI=1S/C24H31ClN6O2S2/c1-30-9-11-31(12-10-30)8-2-7-26-24-27-16-20(25)23(29-24)22-14-18-4-3-17(13-21(18)34-22)15-28-35(32,33)19-5-6-19/h3-4,13-14,16,19,28H,2,5-12,15H2,1H3,(H,26,27,29)
• InChIKey: PEWHMFPCXHOHSQ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.14
LogP ≤ 5	3.64
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]cyclopropanesulfonamide?

The IUPAC name of N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]cyclopropanesulfonamide (CID 91243144) is N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]cyclopropanesulfonamide.

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]cyclopropanesulfonamide?

The canonical SMILES for N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]cyclopropanesulfonamide is CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CNS(=O)(=O)C5CC5)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]cyclopropanesulfonamide?

The InChIKey is PEWHMFPCXHOHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O2S2/c1-30-9-11-31(12-10-30)8-2-7-26-24-27-16-20(25)23(29-24)22-14-18-4-3-17(13-21(18)34-22)15-28-35(32,33)19-5-6-19/h3-4,13-14,16,19,28H,2,5-12,15H2,1H3,(H,26,27,29).

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]cyclopropanesulfonamide?

N-[[2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophen-6-yl]methyl]cyclopropanesulfonamide has a molecular weight of 535.14 g/mol, XLogP of 3.64, 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]cyclopropanesulfonamide is sourced from PubChem (CID 91243144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).