5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine

C23H24N8O3S3 — CID 87209410

About 5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine

5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 87209410) has the molecular formula C23H24N8O3S3 and a molecular weight of 556.70 g/mol. Its IUPAC name is 5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
• PubChem CID: 87209410
• Molecular Formula: C23H24N8O3S3
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.11
• IUPAC Name: 5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)c3cc(C(N4CCN(c5cccs5)CC4)=S(=O)=O)sc3n2)cn1
• InChI: InChI=1S/C23H24N8O3S3/c24-23-25-13-15(14-26-23)19-27-20(30-7-9-34-10-8-30)16-12-17(36-21(16)28-19)22(37(32)33)31-5-3-29(4-6-31)18-2-1-11-35-18/h1-2,11-14H,3-10H2,(H2,24,25,26)
• InChIKey: URPGWJCTSCSTHM-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 130.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine (CID 87209410) is 5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)c3cc(C(N4CCN(c5cccs5)CC4)=S(=O)=O)sc3n2)cn1.

What is the InChIKey of 5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?

The InChIKey is URPGWJCTSCSTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O3S3/c24-23-25-13-15(14-26-23)19-27-20(30-7-9-34-10-8-30)16-12-17(36-21(16)28-19)22(37(32)33)31-5-3-29(4-6-31)18-2-1-11-35-18/h1-2,11-14H,3-10H2,(H2,24,25,26).

What are the key properties of 5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?

5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 556.70 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-morpholin-4-yl-6-[sulfonyl-(4-thiophen-2-ylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 87209410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).