N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C23H28N6O2S — CID 135485423

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135485423) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
• PubChem CID: 135485423
• Molecular Formula: C23H28N6O2S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.20
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
• SMILES: [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCCC2=CCCCC2)n1-c1cccc(OC)c1
• InChI: InChI=1S/C23H28N6O2S/c1-15-20-21(24)29(17-9-6-10-18(13-17)31-2)23(26-22(20)28-27-15)32-14-19(30)25-12-11-16-7-4-3-5-8-16/h6-7,9-10,13,24H,3-5,8,11-12,14H2,1-2H3,(H,25,30)(H,27,28)/b24-21+
• InChIKey: JQTZVFNXILXGLJ-DARPEHSRSA-N
• XLogP: 3.64
• TPSA: 108.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135485423) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCCC2=CCCCC2)n1-c1cccc(OC)c1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

The InChIKey is JQTZVFNXILXGLJ-DARPEHSRSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-15-20-21(24)29(17-9-6-10-18(13-17)31-2)23(26-22(20)28-27-15)32-14-19(30)25-12-11-16-7-4-3-5-8-16/h6-7,9-10,13,24H,3-5,8,11-12,14H2,1-2H3,(H,25,30)(H,27,28)/b24-21+.

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?

N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 452.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135485423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).