tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate

C25H34IN7O3S — CID 16737330

About tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate

tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate (PubChem CID 16737330) has the molecular formula C25H34IN7O3S and a molecular weight of 639.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate
• PubChem CID: 16737330
• Molecular Formula: C25H34IN7O3S
• Molecular Weight: 639.56 g/mol
• Exact Mass: 639.15
• IUPAC Name: tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate
• SMILES: COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC2CCN(C(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C25H34IN7O3S/c1-25(2,3)36-24(34)32-12-8-16(9-13-32)28-10-5-11-33-22-20(21(27)29-15-30-22)31-23(33)37-19-14-17(35-4)6-7-18(19)26/h6-7,14-16,28H,5,8-13H2,1-4H3,(H2,27,29,30)
• InChIKey: TVAOFZOKUCUCDZ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.56
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate (CID 16737330) is tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate is COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC2CCN(C(=O)OC(C)(C)C)CC2)c1.

What is the InChIKey of tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate?

The InChIKey is TVAOFZOKUCUCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34IN7O3S/c1-25(2,3)36-24(34)32-12-8-16(9-13-32)28-10-5-11-33-22-20(21(27)29-15-30-22)31-23(33)37-19-14-17(35-4)6-7-18(19)26/h6-7,14-16,28H,5,8-13H2,1-4H3,(H2,27,29,30).

What are the key properties of tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate?

tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate has a molecular weight of 639.56 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]propylamino]piperidine-1-carboxylate is sourced from PubChem (CID 16737330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).