3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide

C24H28N8O3S2 — CID 52931896

About 3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide

3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide (PubChem CID 52931896) has the molecular formula C24H28N8O3S2 and a molecular weight of 540.68 g/mol. Its IUPAC name is 3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide
• PubChem CID: 52931896
• Molecular Formula: C24H28N8O3S2
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.17
• IUPAC Name: 3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(-c2csc3cnc(Nc4cc(N5CCN(CCO)CC5)nc(C)n4)nc23)c1
• InChI: InChI=1S/C24H28N8O3S2/c1-16-27-21(13-22(28-16)32-8-6-31(7-9-32)10-11-33)29-24-26-14-20-23(30-24)19(15-36-20)17-4-3-5-18(12-17)37(34,35)25-2/h3-5,12-15,25,33H,6-11H2,1-2H3,(H,26,27,28,29,30)
• InChIKey: NLZJZDLOPKYVDI-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 136.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide (CID 52931896) is 3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(-c2csc3cnc(Nc4cc(N5CCN(CCO)CC5)nc(C)n4)nc23)c1.

What is the InChIKey of 3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide?

The InChIKey is NLZJZDLOPKYVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3S2/c1-16-27-21(13-22(28-16)32-8-6-31(7-9-32)10-11-33)29-24-26-14-20-23(30-24)19(15-36-20)17-4-3-5-18(12-17)37(34,35)25-2/h3-5,12-15,25,33H,6-11H2,1-2H3,(H,26,27,28,29,30).

What are the key properties of 3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide?

3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide has a molecular weight of 540.68 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 52931896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).