3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one

C24H28N8O3S2 — CID 58491757

About 3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one

3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one (PubChem CID 58491757) has the molecular formula C24H28N8O3S2 and a molecular weight of 540.68 g/mol. Its IUPAC name is 3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one.

Molecular Properties

• Compound Name: 3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one
• PubChem CID: 58491757
• Molecular Formula: C24H28N8O3S2
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.17
• IUPAC Name: 3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCN(C(=O)C5CCSC5=O)CC4)cc3n2)cn1
• InChI: InChI=1S/C24H28N8O3S2/c25-24-26-12-15(13-27-24)20-28-18-11-16(37-19(18)21(29-20)31-6-8-35-9-7-31)14-30-2-4-32(5-3-30)22(33)17-1-10-36-23(17)34/h11-13,17H,1-10,14H2,(H2,25,26,27)
• InChIKey: SOGJFIDORFCWME-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 130.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one?

The IUPAC name of 3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one (CID 58491757) is 3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one.

What is the SMILES notation for 3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one?

The canonical SMILES for 3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one is Nc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCN(C(=O)C5CCSC5=O)CC4)cc3n2)cn1.

What is the InChIKey of 3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one?

The InChIKey is SOGJFIDORFCWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3S2/c25-24-26-12-15(13-27-24)20-28-18-11-16(37-19(18)21(29-20)31-6-8-35-9-7-31)14-30-2-4-32(5-3-30)22(33)17-1-10-36-23(17)34/h11-13,17H,1-10,14H2,(H2,25,26,27).

What are the key properties of 3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one?

3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one has a molecular weight of 540.68 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]thiolan-2-one is sourced from PubChem (CID 58491757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).