5-[4-morpholin-4-yl-6-[[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

C23H26N8OS3 — CID 143690081

About 5-[4-morpholin-4-yl-6-[[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

5-[4-morpholin-4-yl-6-[[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 143690081) has the molecular formula C23H26N8OS3 and a molecular weight of 526.72 g/mol. Its IUPAC name is 5-[4-morpholin-4-yl-6-[[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-morpholin-4-yl-6-[[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
• PubChem CID: 143690081
• Molecular Formula: C23H26N8OS3
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.14
• IUPAC Name: 5-[4-morpholin-4-yl-6-[[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCC(Sc5nccs5)CC4)cc3n2)cn1
• InChI: InChI=1S/C23H26N8OS3/c24-22-26-12-15(13-27-22)20-28-18-11-17(34-19(18)21(29-20)31-6-8-32-9-7-31)14-30-4-1-16(2-5-30)35-23-25-3-10-33-23/h3,10-13,16H,1-2,4-9,14H2,(H2,24,26,27)
• InChIKey: VXPCWHYHYXTVHI-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 106.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[4-morpholin-4-yl-6-[[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine (CID 143690081) is 5-[4-morpholin-4-yl-6-[[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine.

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

The canonical SMILES for 5-[4-morpholin-4-yl-6-[[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCC(Sc5nccs5)CC4)cc3n2)cn1.

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

The InChIKey is VXPCWHYHYXTVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8OS3/c24-22-26-12-15(13-27-22)20-28-18-11-17(34-19(18)21(29-20)31-6-8-32-9-7-31)14-30-4-1-16(2-5-30)35-23-25-3-10-33-23/h3,10-13,16H,1-2,4-9,14H2,(H2,24,26,27).

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

5-[4-morpholin-4-yl-6-[[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 526.72 g/mol, XLogP of 3.78, 6 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-[[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 143690081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).