N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C32H51N11O7S2 — CID 87221806

About N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 87221806) has the molecular formula C32H51N11O7S2 and a molecular weight of 765.96 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 87221806
• Molecular Formula: C32H51N11O7S2
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.34
• IUPAC Name: N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: COc1nc(N2CCN(CCOCCOCCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)CC2)nc(OC)c1Sc1nc(N)cc(N)n1
• InChI: InChI=1S/C32H51N11O7S2/c1-46-28-27(52-32-37-23(33)19-24(34)38-32)29(47-2)41-30(40-28)43-10-8-42(9-11-43)12-14-49-16-18-50-17-15-48-13-7-35-25(44)6-4-3-5-22-26-21(20-51-22)36-31(45)39-26/h19,21-22,26H,3-18,20H2,1-2H3,(H,35,44)(H2,36,39,45)(H4,33,34,37,38)
• InChIKey: ZWAZYZSEMGFUMJ-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 226.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 87221806) is N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is COc1nc(N2CCN(CCOCCOCCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)CC2)nc(OC)c1Sc1nc(N)cc(N)n1.

What is the InChIKey of N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is ZWAZYZSEMGFUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N11O7S2/c1-46-28-27(52-32-37-23(33)19-24(34)38-32)29(47-2)41-30(40-28)43-10-8-42(9-11-43)12-14-49-16-18-50-17-15-48-13-7-35-25(44)6-4-3-5-22-26-21(20-51-22)36-31(45)39-26/h19,21-22,26H,3-18,20H2,1-2H3,(H,35,44)(H2,36,39,45)(H4,33,34,37,38).

What are the key properties of N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 765.96 g/mol, XLogP of 0.61, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[4-[5-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 87221806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).